<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000183129</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.35861"
                        y3="1.90491"
                        z3="1.77393"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.86779"
                        y3="3.18475"
                        z3="-0.74316"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-4.20462"
                        y3="-0.47111"
                        z3="-0.25634"/>
                  <atom elementType="F"
                        id="a4"
                        x3="7.28275"
                        y3="-0.88009"
                        z3="-1.11804"/>
                  <atom elementType="F"
                        id="a5"
                        x3="6.46894"
                        y3="-2.23146"
                        z3="0.28916"/>
                  <atom elementType="F"
                        id="a6"
                        x3="6.01068"
                        y3="-2.43933"
                        z3="-1.76777"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.13874"
                        y3="0.61174"
                        z3="-0.06049"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.21856"
                        y3="-1.24267"
                        z3="-1.48303"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.46926"
                        y3="3.30783"
                        z3="1.67785"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-1.02399"
                        y3="2.48171"
                        z3="2.99539"/>
                  <atom elementType="O"
                        id="a11"
                        x3="0.25431"
                        y3="-1.43325"
                        z3="-2.60359"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.43423"
                        y3="0.37702"
                        z3="-2.53879"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-4.25976"
                        y3="-1.50237"
                        z3="1.1104"/>
                  <atom elementType="N"
                        id="a14"
                        x3="1.44235"
                        y3="1.56135"
                        z3="0.03764"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-0.45105"
                        y3="2.53291"
                        z3="1.93108"/>
                  <atom elementType="N"
                        id="a16"
                        x3="0.5395"
                        y3="-0.34616"
                        z3="-2.13936"/>
                  <atom elementType="N"
                        id="a17"
                        x3="2.57345"
                        y3="-0.54033"
                        z3="-0.08814"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.57107"
                        y3="0.18054"
                        z3="-0.13019"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.88495"
                        y3="-2.92951"
                        z3="0.90447"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.36524"
                        y3="-1.25716"
                        z3="2.08008"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.18871"
                        y3="1.16567"
                        z3="0.77712"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.62728"
                        y3="-0.32472"
                        z3="-1.02325"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.13596"
                        y3="1.08634"
                        z3="-0.05493"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.8458"
                        y3="1.59829"
                        z3="0.86461"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.30668"
                        y3="0.14539"
                        z3="-1.03074"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.83112"
                        y3="-3.72963"
                        z3="0.01427"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.76983"
                        y3="-1.48171"
                        z3="1.52622"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.62489"
                        y3="0.82157"
                        z3="-0.23752"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.83021"
                        y3="1.49217"
                        z3="-0.56604"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.93659"
                        y3="-0.65062"
                        z3="-0.61452"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.99212"
                        y3="0.74152"
                        z3="-0.76152"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.70297"
                        y3="-1.25574"
                        z3="-0.28387"/>
                  <atom elementType="C"
                        id="a33"
                        x3="6.14513"
                        y3="-1.51632"
                        z3="-0.8020"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.85466"
                        y3="-2.94858"
                        z3="0.47837"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.8121"
                        y3="-3.40965"
                        z3="1.90861"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.19489"
                        y3="-1.90798"
                        z3="2.96804"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.26486"
                        y3="-0.2025"
                        z3="2.43592"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.92637"
                        y3="-1.09251"
                        z3="-1.77138"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.87011"
                        y3="-3.68387"
                        z3="0.37176"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.83044"
                        y3="-3.35496"
                        z3="-1.02455"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.54028"
                        y3="-4.78487"
                        z3="-0.02683"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.03692"
                        y3="-0.72198"
                        z3="0.7747"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.87636"
                        y3="-2.4699"
                        z3="1.05524"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.52184"
                        y3="-1.41335"
                        z3="2.32086"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.58387"
                        y3="2.52853"
                        z3="0.4330"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.92372"
                        y3="1.25457"
                        z3="-1.02948"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.60259"
                        y3="-2.34718"
                        z3="-0.1625"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
               </bondArray>
               <formula concise="C 16 H 14 Cl 2 F 3 N 5 O 6 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">518.1673096</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14Cl2F3N5O6S/c1-3-24(4-2)33(31,32)11-6-10(25(27)28)13(14(12(11)18)26(29)30)23-15-9(17)5-8(7-22-15)16(19,20)21/h5-7,23H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,19,20,31,22,32,30,29,25,18,21,23,24,28,33,2,1,4,5,6,17,14,13,16,15,11,12,9,10,7,8,3/E:(1,2)(3,4)(19,20,21)(27,28)(29,30)(31,32)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.2,27.1,28.1,29.1,30.1,31.1,32.1/rA:47ClClSFFFO1O1O1O1O1O1NNNNN2C3CCC3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s3;s3;;;;;s3;;s9s10;s11s12;;s3;s13;s13;s1s18;s18;s14;s15s21s23;s16s22s23;s19;s20;s14s17;s2s28;;s29s30;s17s30;s4s5s6s30;s19;s19;s20;s20;s22;s26;s26;s26;s27;s27;s27;s14;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16163.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000183129.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000183129</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">35 35 32 19 19 19 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">3 3 0 1 1 1 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 2 3 3 3 3 4 5 6 9 10 11 12 13 13 14 14 14 15 16 17 17 18 18 19 19 19 20 20 20 21 22 22 23 23 26 26 26 27 27 27 28 29 30 30 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">21 29 7 8 13 18 33 33 33 15 15 16 16 19 20 23 28 45 24 25 28 32 21 22 26 34 35 27 36 37 24 25 38 24 25 39 40 41 42 43 44 29 31 31 32 33 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.7055 1.7022 1.4434 1.4492 1.713 1.7633 1.3412 1.3442 1.3427 1.2295 1.2098 1.216 1.2178 1.4898 1.4908 1.3931 1.4218 1.0544 1.472 1.4787 1.371 1.3513 1.3928 1.3941 1.5257 1.1151 1.1154 1.5265 1.114 1.1176 1.4136 1.4018 1.1129 1.4393 1.426 1.0997 1.1043 1.0954 1.1015 1.0999 1.0962 1.4179 1.397 1.401 1.4133 1.4984 1.0968 1.1027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">7 7 7 8 8 13 3 3 19 23 23 28 9 9 10 11 11 12 28 3 3 21 13 13 13 26 26 34 13 13 13 27 27 36 1 1 18 18 18 25 14 14 24 15 15 21 16 16 22 19 19 19 39 39 40 20 20 20 42 42 43 14 14 17 2 2 28 31 31 32 29 29 30 17 17 30 4 4 4 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">3 3 3 3 3 3 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">8 13 18 13 18 18 19 20 20 28 45 45 10 24 24 12 25 25 32 21 22 22 26 34 35 34 35 35 27 36 37 36 37 37 18 24 24 25 38 38 24 25 25 21 23 23 22 23 23 39 40 41 40 41 41 42 43 44 43 44 44 17 29 29 28 31 31 32 33 33 30 46 46 30 47 47 5 6 30 6 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">120.5322 108.8164 108.2151 110.7637 105.4397 101.2581 117.277 116.3467 115.723 126.1344 117.6151 115.9899 124.2199 116.8535 118.9145 125.3091 116.6911 117.9641 118.6044 124.218 116.5772 119.1955 115.2763 107.5568 107.7187 109.9415 109.8775 106.0387 114.9691 107.9972 107.2007 110.1195 109.694 106.486 119.9336 118.8702 121.1708 121.3079 119.9147 118.7463 118.419 124.1612 117.3974 119.5995 120.3849 119.9748 115.5698 123.6922 120.6676 111.9872 111.7489 111.2507 106.9929 107.647 106.9407 111.667 112.1273 111.0418 107.701 106.573 107.4573 117.6821 120.3842 121.7995 120.8737 120.0893 119.0318 118.9874 121.9387 119.0735 119.0962 119.2931 121.6103 122.4688 115.5932 121.9369 103.847 103.978 116.0746 104.0208 113.5844 113.9794</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="108">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">7 7 8 8 18 18 7 7 8 8 13 13 3 3 3 20 20 20 3 3 3 19 19 19 28 28 45 45 23 23 45 45 9 9 10 10 11 11 12 12 32 32 28 28 3 3 22 22 3 3 21 21 13 13 13 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 1 1 18 18 18 18 38 38 14 14 25 25 14 14 24 24 14 14 17 17 2 2 28 28 32 32 33 33 31 31 33 33 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">3 3 3 3 3 3 3 3 3 3 3 3 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 28 28 28 28 24 24 24 24 25 25 25 25 28 28 32 32 21 21 21 21 22 22 22 22 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 29 29 29 29 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">19 20 19 20 19 20 21 22 21 22 21 22 26 34 35 26 34 35 27 36 37 27 36 37 24 25 24 25 17 29 17 29 21 23 21 23 22 23 22 23 14 29 30 47 1 24 1 24 25 38 25 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 15 23 15 23 16 23 16 23 15 21 15 21 16 22 16 22 2 31 2 31 30 46 30 46 29 46 29 46 17 47 17 47 4 5 6 4 5 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">153.4177 10.26 18.7353 -124.4224 -92.7199 124.1224 38.2175 -140.6643 168.4382 -10.4436 -76.0954 105.0228 -66.1074 56.9168 170.8269 77.2776 -159.6981 -45.788 63.8009 -172.8158 -58.4275 -79.9313 43.452 157.8403 146.9601 -34.8077 -26.9165 151.3157 -26.4048 157.7305 147.5592 -28.3055 -149.4642 32.8607 31.7477 -145.9275 -27.8484 155.1926 150.0951 -26.8639 -176.9441 -1.1416 1.0604 -179.3102 -4.7888 177.0649 174.0656 -4.0807 178.5155 0.5697 -0.4252 -178.3711 -54.8825 65.1446 -175.4001 -176.6304 -56.6033 62.8519 67.0291 -172.9438 -53.4885 -68.6743 52.3044 172.5302 169.0795 -69.9419 50.284 52.1995 173.1781 -66.5961 8.4362 -173.879 -173.3982 4.2866 -172.3395 4.719 5.6298 -177.3117 -4.0112 178.3224 177.6363 -0.0301 -5.8084 177.3809 172.4404 -4.3703 -4.2009 176.632 -179.8919 0.941 -179.8003 -0.0184 -0.6265 179.1555 0.5425 -179.2343 -179.6654 0.5579 -0.7756 179.6182 179.4262 -0.18 0.0315 120.3206 -120.7645 179.8235 -59.8874 59.0275</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">248</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 28441 NPrTT= 144648 LenC2= 20766 LenP2D= 61112.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 382 RedAO= T EigKep= 1.66D-04 NBF= 382</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 382</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 42 out of a maximum of 248</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="135">0.00082 0.00151 0.00286 0.00371 0.00592 0.00760 0.00772 0.00889 0.00939 0.01117 0.01218 0.01317 0.01505 0.01600 0.01625 0.01655 0.01720 0.01796 0.01949 0.01961 0.02021 0.02087 0.02108 0.02114 0.02210 0.02347 0.02696 0.02799 0.03362 0.03707 0.04335 0.05193 0.05318 0.05362 0.05555 0.05797 0.05812 0.06720 0.08566 0.08903 0.09727 0.10247 0.10398 0.10607 0.10788 0.10905 0.12653 0.13201 0.13402 0.13782 0.15682 0.15820 0.15942 0.15973 0.15982 0.15989 0.16009 0.16034 0.16049 0.16314 0.16834 0.19575 0.21508 0.21900 0.22436 0.22712 0.23253 0.23409 0.23501 0.23787 0.24084 0.24479 0.24736 0.24815 0.24914 0.24965 0.25015 0.25029 0.25051 0.25112 0.25699 0.26106 0.26786 0.27867 0.28735 0.28800 0.29881 0.30246 0.30757 0.31292 0.31904 0.32113 0.32118 0.32203 0.32399 0.32873 0.33230 0.33404 0.33519 0.33621 0.33693 0.33901 0.34085 0.34128 0.34233 0.34980 0.35319 0.35929 0.36739 0.39100 0.39161 0.40206 0.40480 0.42614 0.43042 0.43564 0.44012 0.45130 0.45539 0.46218 0.46603 0.49216 0.49713 0.52373 0.53404 0.55867 0.55899 0.56806 0.60212 0.87826 0.92794 0.95041 0.96837 0.97348 0.98622</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.75891898D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00075221 0.00000057</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000053 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="238">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000023 0.000006 0.005792 0.000752</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.949643e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 2 3 3 3 3 4 5 6 9 10 11 12 13 13 14 14 14 15 16 17 17 18 18 19 19 19 20 20 20 21 22 22 23 23 26 26 26 27 27 27 28 29 30 30 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">21 29 7 8 13 18 33 33 33 15 15 16 16 19 20 23 28 45 24 25 28 32 21 22 26 34 35 27 36 37 24 25 38 24 25 39 40 41 42 43 44 29 31 31 32 33 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.7936 1.8141 1.6219 1.6362 1.8447 1.9246 1.4152 1.4155 1.4215 1.3038 1.2806 1.2861 1.2888 1.4901 1.4913 1.3934 1.3969 1.0333 1.4783 1.4846 1.3625 1.3538 1.4031 1.3985 1.5451 1.1073 1.1082 1.5457 1.1079 1.1043 1.4206 1.4021 1.0971 1.4433 1.4296 1.1029 1.1028 1.1059 1.1037 1.1015 1.1057 1.425 1.3984 1.4158 1.4148 1.4992 1.0932 1.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">7 7 7 8 8 13 3 3 19 23 23 28 9 9 10 11 11 12 28 3 3 21 13 13 13 26 26 34 13 13 13 27 27 36 1 1 18 18 18 25 14 14 24 15 15 21 16 16 22 19 19 19 39 39 40 20 20 20 42 42 43 14 14 17 2 2 28 31 31 32 29 29 30 17 17 30 4 4 4 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">3 3 3 3 3 3 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">8 13 18 13 18 18 19 20 20 28 45 45 10 24 24 12 25 25 32 21 22 22 26 34 35 34 35 35 27 36 37 36 37 37 18 24 24 25 38 38 24 25 25 21 23 23 22 23 23 39 40 41 40 41 41 42 43 44 43 44 44 17 29 29 28 31 31 32 33 33 30 46 46 30 47 47 5 6 30 6 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">120.2384 107.9319 110.1668 113.7802 102.6489 100.0069 113.3498 112.9661 121.7233 126.9457 115.1542 117.5519 123.7246 117.2007 119.0496 124.7017 117.3876 117.8182 119.537 124.0941 114.3678 121.402 118.8819 107.0142 104.4177 109.4027 110.3037 106.0177 118.2581 103.958 106.7825 110.8805 109.1604 107.1856 120.3563 121.2921 118.3149 120.0354 119.4237 120.4566 119.263 124.5237 116.2081 119.7215 118.0929 122.1266 115.2139 122.7258 121.7278 111.9785 110.9036 108.8562 109.2534 107.5679 108.1498 110.4633 112.8017 108.9626 108.7925 107.5014 108.1566 118.7501 120.2296 120.9186 120.0958 120.0105 119.8935 118.6931 120.7056 120.5791 118.5115 120.5938 120.8938 122.4368 116.2486 121.3123 107.1112 106.0984 112.273 105.8342 112.225 112.8186</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="107">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">7 7 8 8 18 18 7 7 8 8 13 13 3 3 3 20 20 20 3 3 3 19 19 19 28 28 45 45 23 23 45 45 9 9 10 10 11 11 12 12 32 32 28 28 3 3 22 22 3 3 21 21 13 13 13 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 1 1 18 18 18 18 38 38 14 14 25 25 14 14 24 24 14 14 17 17 2 2 28 28 32 32 33 33 31 31 33 33 31 31 31 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">3 3 3 3 3 3 3 3 3 3 3 3 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 28 28 28 28 24 24 24 24 25 25 25 25 28 28 32 32 21 21 21 21 22 22 22 22 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 29 29 29 29 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">19 20 19 20 19 20 21 22 21 22 21 22 26 34 35 26 34 35 27 36 37 27 36 37 24 25 24 25 17 29 17 29 21 23 21 23 22 23 22 23 14 29 30 47 1 24 1 24 25 38 25 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 15 23 15 23 16 23 16 23 15 21 15 21 16 22 16 22 2 31 2 31 30 46 30 46 29 46 29 46 17 47 17 47 4 5 6 4 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">169.004 25.3965 32.8657 -110.7417 -75.8419 140.5506 50.1131 -125.6866 179.3299 3.5302 -63.3318 120.8685 -80.5953 43.8458 155.97 59.4459 -176.1131 -63.9889 62.5161 -174.0791 -60.9402 -77.6622 45.7426 158.8815 142.314 -36.8234 -30.6941 150.1685 -11.0299 172.6031 161.8309 -14.5361 -140.1398 42.5953 41.6136 -135.6514 -33.8883 152.6336 142.7795 -30.6985 -177.5509 -1.2098 0.8311 -179.7164 -0.3268 -178.152 175.19 -2.6352 174.6271 -2.0495 -1.2979 -177.9745 -65.5471 56.7824 175.6508 171.1832 -66.4873 52.3811 54.9362 177.2657 -63.866 -61.5762 60.4198 -179.4559 178.5469 -59.4571 60.6672 60.6858 -177.3182 -57.1939 9.2223 -173.6269 -172.9738 4.177 -169.6721 3.8775 6.9697 -179.4807 -3.7453 179.0594 175.4625 -1.7327 -10.1078 176.8315 170.731 -2.3297 -2.573 177.239 -178.8603 0.9518 179.5243 -0.1467 -0.2879 -179.9588 -0.0871 179.5828 178.2067 -2.1233 -0.1777 -179.6029 -178.4737 2.101 22.9038 143.6225 -96.9254 -158.8346 -38.116</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.358607"
                                 y3="1.904912"
                                 z3="1.773929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.867788"
                                 y3="3.184748"
                                 z3="-0.743159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-4.204623"
                                 y3="-0.471111"
                                 z3="-0.256336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="7.282752"
                                 y3="-0.880088"
                                 z3="-1.118045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="6.468942"
                                 y3="-2.231459"
                                 z3="0.28916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="6.010679"
                                 y3="-2.439334"
                                 z3="-1.767773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.138735"
                                 y3="0.61174"
                                 z3="-0.060489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.218558"
                                 y3="-1.242671"
                                 z3="-1.483026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.46926"
                                 y3="3.307827"
                                 z3="1.677851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.02399"
                                 y3="2.481705"
                                 z3="2.995393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.254309"
                                 y3="-1.433245"
                                 z3="-2.603588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.434225"
                                 y3="0.377017"
                                 z3="-2.538788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-4.259765"
                                 y3="-1.50237"
                                 z3="1.110398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="1.442349"
                                 y3="1.561347"
                                 z3="0.037641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-0.451047"
                                 y3="2.532912"
                                 z3="1.931082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="0.539502"
                                 y3="-0.346155"
                                 z3="-2.139362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="2.573446"
                                 y3="-0.540334"
                                 z3="-0.088139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.571072"
                                 y3="0.180544"
                                 z3="-0.130188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.884953"
                                 y3="-2.929505"
                                 z3="0.904469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.365238"
                                 y3="-1.25716"
                                 z3="2.080079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.188707"
                                 y3="1.165668"
                                 z3="0.777117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.627283"
                                 y3="-0.324723"
                                 z3="-1.023254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.135963"
                                 y3="1.086343"
                                 z3="-0.05493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.8458"
                                 y3="1.59829"
                                 z3="0.864607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.306679"
                                 y3="0.145391"
                                 z3="-1.030742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.831117"
                                 y3="-3.729634"
                                 z3="0.014274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.769833"
                                 y3="-1.481706"
                                 z3="1.526219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.624892"
                                 y3="0.821566"
                                 z3="-0.237518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.830211"
                                 y3="1.49217"
                                 z3="-0.566041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.936593"
                                 y3="-0.650616"
                                 z3="-0.614517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.992122"
                                 y3="0.741517"
                                 z3="-0.76152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.702965"
                                 y3="-1.255742"
                                 z3="-0.283872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.145135"
                                 y3="-1.516318"
                                 z3="-0.8020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.854658"
                                 y3="-2.948578"
                                 z3="0.478374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.812099"
                                 y3="-3.409648"
                                 z3="1.908614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.194888"
                                 y3="-1.907978"
                                 z3="2.968042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.264858"
                                 y3="-0.202503"
                                 z3="2.435921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.926366"
                                 y3="-1.092509"
                                 z3="-1.771378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.870113"
                                 y3="-3.683866"
                                 z3="0.371764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.830435"
                                 y3="-3.354964"
                                 z3="-1.024554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.540276"
                                 y3="-4.784866"
                                 z3="-0.026833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.036918"
                                 y3="-0.721979"
                                 z3="0.774696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.876363"
                                 y3="-2.469904"
                                 z3="1.055242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.521841"
                                 y3="-1.413352"
                                 z3="2.320863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.583872"
                                 y3="2.528527"
                                 z3="0.432998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.923722"
                                 y3="1.254574"
                                 z3="-1.029482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.602593"
                                 y3="-2.347177"
                                 z3="-0.162501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a31 a46" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 14 Cl 2 F 3 N 5 O 6 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">518.1673096</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14Cl2F3N5O6S/c1-3-24(4-2)33(31,32)11-6-10(25(27)28)13(14(12(11)18)26(29)30)23-15-9(17)5-8(7-22-15)16(19,20)21/h5-7,23H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,19,20,31,22,32,30,29,25,18,21,23,24,28,33,2,1,4,5,6,17,14,13,16,15,11,12,9,10,7,8,3/E:(1,2)(3,4)(19,20,21)(27,28)(29,30)(31,32)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.2,27.1,28.1,29.1,30.1,31.1,32.1/rA:47ClClSFFFO1O1O1O1O1O1NNNNN2C3CCC3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s3;s3;;;;;s3;;s9s10;s11s12;;s3;s13;s13;s1s18;s18;s14;s15s21s23;s16s22s23;s19;s20;s14s17;s2s28;;s29s30;s17s30;s4s5s6s30;s19;s19;s20;s20;s22;s26;s26;s26;s27;s27;s27;s14;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 7.758511 0.000000 3.237778 8.875028 0.000000 11.373577 5.322162 11.526907 0.000000 10.765446 6.096473 10.831499 2.113934 0.000000 10.917859 6.105089 10.512409 2.114607 2.117591 0.000000 2.864653 9.391691 1.443429 12.555370 11.955927 11.684747 0.000000 4.610266 9.248699 1.449230 11.512811 10.878465 10.302930 2.511808 0.000000 4.077986 4.174498 6.314003 8.472269 8.283015 8.695373 6.460675 7.257673 0.000000 2.697240 6.196816 5.423033 9.860222 9.256438 9.817889 5.455851 6.643228 2.155966 0.000000 6.584763 6.151771 5.130046 7.204987 6.901217 5.903101 6.303510 4.615032 6.391767 6.950501 0.000000 6.626102 4.126726 6.142110 6.148503 6.336388 5.428649 7.028575 5.974276 5.225021 6.410904 2.161816 0.000000 3.586353 9.563570 1.713038 11.772124 10.784765 10.707184 2.571580 2.606720 6.769319 5.467751 5.845967 7.019272 0.000000 5.116826 3.021231 6.008794 6.434790 6.302006 6.335188 6.649966 6.497754 2.585998 3.959569 4.165947 2.835611 6.561347 0.000000 2.978756 5.121405 5.281883 8.986512 8.560455 8.953137 5.443498 6.332875 1.229465 1.209811 6.065572 5.308660 5.609221 2.848509 0.000000 5.964596 5.049173 5.105695 6.841023 6.679098 5.869689 6.122226 4.886067 5.284660 6.066878 1.215979 1.217805 5.910223 3.032002 5.083181 0.000000 6.681001 3.997575 6.780509 4.832567 4.263467 4.271059 7.797806 6.969240 4.728072 5.619825 3.535982 2.853951 7.003912 2.390034 4.761266 2.895194 0.000000 2.686879 7.131612 1.763252 9.959852 9.365653 9.120959 2.604550 2.563186 4.721496 4.178284 4.087151 4.677858 2.687552 4.247627 3.778488 3.740302 5.194949 0.000000 4.940100 10.010183 2.737400 11.532923 10.395625 10.261807 3.878599 2.942250 7.646019 6.468251 5.628388 7.147221 1.489834 7.021345 6.533272 5.959396 6.957322 3.531176 0.000000 3.757525 10.627793 2.724653 13.051507 12.008516 12.067104 2.850635 3.743101 7.419047 5.802012 7.317585 8.380762 1.490798 7.645834 6.207747 7.314340 8.260612 3.841827 2.523894 0.000000 1.705515 6.562702 2.794814 9.873464 9.313080 9.311414 3.116261 3.876679 3.530574 2.830065 4.914452 4.974217 3.393933 3.726655 2.494084 4.270197 5.131979 1.392794 4.434401 4.202161 0.000000 3.974039 6.526151 2.693005 8.927829 8.420625 7.960173 3.759544 2.787243 4.988675 4.938575 2.695675 3.487422 3.587379 3.755715 4.275244 2.437440 4.308950 1.394130 3.949440 4.946961 2.403705 0.000000 4.028250 4.336298 4.615941 7.488235 7.157711 7.062331 5.296010 5.140585 2.837007 3.549225 3.585804 2.891051 5.232767 1.393141 2.526141 2.561201 2.930615 2.855551 5.763267 6.349290 2.470361 2.457193 0.000000 2.689811 5.226822 4.101296 8.726203 8.276688 8.381118 4.500930 4.995792 2.305052 2.313530 4.735908 4.274707 4.618405 2.433282 1.471977 3.837155 4.143993 2.444624 5.453345 5.482361 1.413583 2.805836 1.439269 0.000000 4.502928 5.171709 4.021660 7.658896 7.300726 6.865350 4.950519 4.175413 4.235512 4.709847 2.297965 2.314865 4.788161 2.491079 3.807033 1.478742 3.107063 2.437152 5.099419 6.101916 2.802026 1.401805 1.426020 2.448247 0.000000 6.083813 11.137923 3.329219 12.495915 11.402255 11.062780 4.352901 2.966837 8.965899 7.871596 6.163454 7.914368 2.547280 8.206790 7.879000 6.702957 8.062858 4.518646 1.525739 3.265879 5.615001 4.788991 6.918837 6.707652 6.048009 0.000000 4.813211 11.835745 3.283155 14.311856 13.317568 13.232873 3.092028 3.952429 8.681422 7.133149 8.148388 9.342682 2.544362 8.883466 7.497208 8.255443 9.528336 4.810026 3.287131 1.526456 5.343824 5.855275 7.535577 6.709566 7.138477 3.331333 0.000000 6.404828 2.717553 6.950802 5.036528 4.937112 4.943552 7.768479 7.255699 3.807477 5.149963 4.037589 2.628908 7.390268 1.421758 4.134360 3.054412 1.371033 5.236456 7.599523 8.575228 4.931392 4.473517 2.509624 3.723397 3.111354 8.738930 9.832430 0.000000 7.571322 1.702235 8.277013 4.225205 4.643241 4.653528 9.026225 8.550023 4.430311 6.101333 5.049428 3.297885 8.787800 2.463961 5.064379 4.084549 2.436990 6.548798 9.013177 9.955755 6.175601 5.770129 3.751453 4.891124 4.375342 10.130282 11.206356 1.417897 0.000000 9.002541 3.983580 9.149992 2.410531 2.379872 2.383940 10.169205 9.215293 6.393848 7.640120 5.147106 4.126188 9.395415 4.186625 6.755856 4.663932 2.423572 7.569045 9.236900 10.665668 7.483678 6.584659 5.135778 6.378202 5.319659 10.260794 11.929538 2.766480 2.412045 0.000000 8.804355 2.689580 9.290091 2.829081 3.481883 3.488240 10.155912 9.449561 5.743932 7.303167 5.528985 3.993767 9.702398 3.729835 6.331452 4.786158 2.818967 7.610202 9.749584 10.924482 7.356060 6.709836 4.919396 6.120432 5.339020 10.820770 12.186880 2.425853 1.397043 1.400974 0.000000 8.005628 4.467221 7.946468 3.694839 2.988481 2.988042 9.039527 8.011783 5.927172 6.860480 4.160026 3.591341 8.087638 3.626258 6.042825 3.778583 1.351271 6.438173 7.860670 9.371263 6.457610 5.461229 4.273322 5.491427 4.312567 8.890421 10.630474 2.340854 2.765290 1.413273 2.424689 0.000000 10.424075 5.223963 10.416703 1.341210 1.344213 1.342667 11.506702 10.389649 7.850961 9.044376 6.160718 5.365988 10.579197 5.682712 8.208265 5.880556 3.770823 8.905220 10.271894 11.868539 8.896043 7.866342 6.591063 7.832722 6.666296 11.226895 13.123193 4.263385 3.803360 1.498387 2.535527 2.510090 0.000000 5.048643 9.181564 2.915484 10.468729 9.353052 9.159624 4.264182 2.935546 7.185387 6.258970 4.632537 6.209458 2.113125 6.244833 6.159094 5.014526 5.965307 3.200340 1.115091 3.424816 4.178488 3.262813 5.050625 4.985849 4.282788 2.175276 4.310254 6.689690 8.093116 8.196257 8.759343 6.815360 9.202554 0.000000 5.335573 10.464159 3.670979 11.775188 10.474281 10.533010 4.669999 4.045271 7.969175 6.607774 6.387629 7.851250 2.115482 7.471315 6.827239 6.686369 7.279778 4.311188 1.115416 2.659858 4.984898 4.783935 6.297351 5.913402 5.793625 2.174698 3.551250 7.996493 9.410454 9.514098 10.093369 8.119267 10.491837 1.781815 0.000000 4.397268 11.038160 3.666309 13.169820 11.971883 12.176823 3.940068 4.605199 7.807163 6.055283 7.807828 8.915802 2.118918 8.042163 6.580336 7.836332 8.459179 4.565672 2.649109 1.114029 4.825409 5.582557 6.820725 5.969332 6.640872 3.489342 2.177387 8.881159 10.271473 10.819547 11.167123 9.495901 11.956703 3.571830 2.299893 0.000000 2.917743 10.246231 2.905942 13.058802 12.099889 12.239779 2.628871 4.187462 6.765885 5.050044 7.574469 8.364286 2.111132 7.338225 5.559688 7.392188 8.241603 3.740070 3.418483 1.117587 3.753162 5.021233 6.085584 5.023938 6.059895 4.300367 2.174596 8.393101 9.726457 10.657184 10.785195 9.430187 11.933071 4.145115 3.560104 1.787930 0.000000 4.858503 7.274915 2.805698 9.234707 8.719187 8.050505 4.018821 2.315133 6.082694 6.025894 2.358817 3.747265 3.730599 4.654433 5.387806 2.602491 4.835959 2.174814 3.790880 5.165914 3.415115 1.112940 3.456413 3.918729 2.168945 4.310517 5.872375 5.170141 6.424296 6.973794 7.228343 5.824834 8.140543 3.060736 4.739986 5.814665 5.444172 0.000000 6.285552 11.968610 3.672895 13.530653 12.424516 12.135885 4.378811 3.482429 9.527711 8.269377 7.171231 8.849601 2.810289 9.005332 8.393216 7.650440 9.021474 5.105810 2.189451 3.010339 6.102052 5.588517 7.681791 7.306695 6.897973 1.099730 2.644196 9.635105 11.034814 11.267575 11.783739 9.897953 12.265487 3.105637 2.583123 3.217199 4.092306 5.182792 0.000000 6.137107 10.886051 3.049329 12.363780 11.430837 10.905068 4.093802 2.246413 8.932107 8.044607 5.660475 7.447587 2.883711 8.040286 7.910873 6.255554 7.975993 4.290038 2.189996 3.784910 5.537225 4.409370 6.732792 6.631815 5.719868 1.104329 3.711712 8.581651 9.935378 10.142804 10.645796 8.818972 11.130736 2.515479 3.105394 4.262325 4.701236 3.756337 1.771669 0.000000 7.027960 11.607041 4.332876 12.498881 11.305867 10.947833 5.429792 3.843325 9.669182 8.619813 6.392267 8.285506 3.485220 8.721833 8.608432 7.068881 8.284012 5.342634 2.176956 4.190984 6.448648 5.419526 7.505937 7.428896 6.575607 1.095351 4.277121 9.100335 10.476496 10.356082 11.042974 8.970608 11.200995 2.543324 2.483429 4.204079 5.252450 4.848656 1.771877 1.767557 0.000000 4.629146 11.682423 3.024542 14.445083 13.598622 13.403479 2.465652 3.648504 8.567248 7.165919 8.067261 9.162272 2.904184 8.812196 7.436749 8.126199 9.650729 4.645120 3.850311 2.187455 5.202727 5.714419 7.443691 6.612237 7.021969 3.806545 1.101502 9.836548 11.171147 12.054044 12.214728 10.805117 13.299754 4.747299 4.348424 3.100070 2.483892 5.721672 3.208826 3.877948 4.835568 0.000000 5.659517 12.273798 3.585192 14.412884 13.369402 13.192657 3.709547 3.874640 9.366322 7.907774 8.081348 9.491464 2.790296 9.299864 8.190235 8.349303 9.712335 5.192846 3.030264 2.191926 5.938759 6.039436 7.940535 7.276966 7.372370 2.617931 1.099865 10.137990 11.530712 12.068299 12.428789 10.732642 13.187801 4.090968 3.316787 2.608050 3.105532 5.864253 1.718542 3.048722 3.462259 1.777562 0.000000 5.351872 12.659163 4.305079 15.208104 14.161184 14.173873 3.930780 5.040871 9.303800 7.605822 9.204299 10.345663 3.480559 9.716925 8.106852 9.274576 10.415386 5.749632 4.187105 2.175617 6.121831 6.863967 8.398502 7.467275 8.106880 4.233853 1.096197 10.700297 12.068362 12.822277 13.066898 11.524138 14.019597 5.247312 4.232887 2.465402 2.563858 6.939648 3.417956 4.712254 5.076270 1.761755 1.770520 0.000000 5.158982 2.651461 6.555889 6.819210 6.822175 7.008542 7.007927 7.180618 1.843726 3.656365 5.165678 3.671907 7.131276 1.054407 2.526889 3.996441 3.266305 4.805597 7.740830 8.082972 4.025935 4.535771 2.101049 2.637221 3.375804 8.971733 9.330675 2.108798 2.667987 4.737613 4.029447 4.396038 6.220218 7.049914 8.158178 8.488852 7.640375 5.503903 9.703580 8.825149 9.549992 9.219575 9.846171 10.100319 0.000000 9.718214 2.834505 10.303355 2.532111 3.766764 3.767969 11.123405 10.455036 6.426247 8.122572 6.468727 4.817021 10.764908 4.616878 7.144002 5.725731 3.915632 8.609518 10.837748 11.975759 8.311631 7.714395 5.871644 7.037907 6.328364 11.899509 13.234242 3.420085 2.157317 2.185490 1.096772 3.433567 2.789017 9.848861 11.188100 12.231330 11.803237 8.226973 12.862590 11.700417 12.123341 13.234047 13.492961 14.111194 4.753536 0.000000 8.383813 5.568634 8.030009 4.075412 2.904022 2.895560 9.229107 8.008378 6.721885 7.395652 4.243251 4.215423 8.009410 4.470265 6.680595 4.158677 2.080710 6.671174 7.585570 9.308023 6.838283 5.672990 4.880385 6.034058 4.716900 8.548093 10.544574 3.316995 3.867201 2.205038 3.439425 1.102740 2.750237 6.516786 7.771488 9.348201 9.485943 5.893392 9.581458 8.536670 8.501003 10.803648 10.550189 11.436440 5.310588 4.371717 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1991284 0.0543620 0.0476081</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="382">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="382">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8172 -0.7777 3.1338</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3306</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-220.7336 -210.4826 -225.2369</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">23.4722 -10.2490 -14.7706</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.9159 8.3351 -6.4192 23.4722 -10.2490 -14.7706</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5.9550 -77.0474 23.1041 -10.2847 6.4059 101.0017 2.6949 -25.2927 2.0954 12.6936</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-20532.9842 -4254.9982 -2482.8010 227.8327 1034.3474 -570.6260 -485.1695 1427.6985 -491.9381 -3963.0446 -3654.7523 -1195.3125 -301.5887 435.5595 -185.2937</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.294889"
                                 y3="1.761056"
                                 z3="2.047878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.072465"
                                 y3="3.22871"
                                 z3="-0.024032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-4.302467"
                                 y3="-0.442907"
                                 z3="-0.320764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="7.393763"
                                 y3="-0.939349"
                                 z3="-0.618053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="6.116837"
                                 y3="-2.81967"
                                 z3="-0.479105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="6.371166"
                                 y3="-1.764721"
                                 z3="-2.465277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.325026"
                                 y3="0.815362"
                                 z3="-0.363645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-4.177077"
                                 y3="-1.446947"
                                 z3="-1.606538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.59303"
                                 y3="3.284763"
                                 z3="1.754104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.628072"
                                 y3="2.058992"
                                 z3="3.237433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.264424"
                                 y3="-1.322626"
                                 z3="-2.82405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.338856"
                                 y3="0.687843"
                                 z3="-2.746668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-4.54525"
                                 y3="-1.317615"
                                 z3="1.285171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="1.533112"
                                 y3="1.521193"
                                 z3="0.00608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-0.243832"
                                 y3="2.328502"
                                 z3="2.045944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="0.509103"
                                 y3="-0.182169"
                                 z3="-2.282282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="2.584535"
                                 y3="-0.550428"
                                 z3="-0.485406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.495171"
                                 y3="0.17831"
                                 z3="-0.093334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.85766"
                                 y3="-2.638124"
                                 z3="1.348307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.906842"
                                 y3="-1.114311"
                                 z3="1.85847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.095229"
                                 y3="1.089107"
                                 z3="0.896149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.600068"
                                 y3="-0.282938"
                                 z3="-1.063778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.216719"
                                 y3="1.070927"
                                 z3="-0.071682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.734227"
                                 y3="1.495095"
                                 z3="0.927805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.278447"
                                 y3="0.185115"
                                 z3="-1.078586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.529879"
                                 y3="-3.861927"
                                 z3="0.686728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.123092"
                                 y3="-1.630967"
                                 z3="1.056644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.688094"
                                 y3="0.794352"
                                 z3="-0.292234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.957413"
                                 y3="1.441684"
                                 z3="-0.314576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.99011"
                                 y3="-0.697642"
                                 z3="-0.769579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.115608"
                                 y3="0.696509"
                                 z3="-0.557032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.700576"
                                 y3="-1.278033"
                                 z3="-0.726028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.194517"
                                 y3="-1.537216"
                                 z3="-1.073264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.846279"
                                 y3="-2.497619"
                                 z3="0.919872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.708439"
                                 y3="-2.820029"
                                 z3="2.431277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.853654"
                                 y3="-1.60078"
                                 z3="2.852481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.021175"
                                 y3="-0.02971"
                                 z3="2.031711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.955798"
                                 y3="-0.969064"
                                 z3="-1.84248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.47329"
                                 y3="-4.135855"
                                 z3="1.188039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.727405"
                                 y3="-3.672667"
                                 z3="-0.381605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.847586"
                                 y3="-4.728964"
                                 z3="0.762585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.184348"
                                 y3="-1.123216"
                                 z3="0.078535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.093485"
                                 y3="-2.719383"
                                 z3="0.890184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.048113"
                                 y3="-1.392609"
                                 z3="1.613544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.652867"
                                 y3="2.4578"
                                 z3="0.425701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.095274"
                                 y3="1.181253"
                                 z3="-0.576058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.554829"
                                 y3="-2.351785"
                                 z3="-0.877891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a46" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 14 Cl 2 F 3 N 5 O 6 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">518.1673096</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14Cl2F3N5O6S/c1-3-24(4-2)33(31,32)11-6-10(25(27)28)13(14(12(11)18)26(29)30)23-15-9(17)5-8(7-22-15)16(19,20)21/h5-7,23H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,19,20,31,22,32,30,29,25,18,21,23,24,28,33,2,1,4,5,6,17,14,13,16,15,11,12,9,10,7,8,3/E:(1,2)(3,4)(19,20,21)(27,28)(29,30)(31,32)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.2,27.1,28.1,29.1,30.1,31.1,32.1/rA:47ClClSFFFO1O1O1O1O1O1NNNNN2C3CCC3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s3;s3;;;;;s3;;s9s10;s11s12;;s3;s13;s13;s1s18;s18;s14;s15s21s23;s16s22s23;s19;s20;s14s17;s2s28;;s29s30;s17s30;s4s5s6s30;s19;s19;s20;s20;s22;s26;s26;s26;s27;s27;s27;s14;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 7.792607 0.000000 3.388676 9.149224 0.000000 11.342251 5.362518 11.710535 0.000000 10.767975 6.400738 10.688123 2.277158 0.000000 11.235314 6.014820 10.966885 2.266976 2.263290 0.000000 3.291084 9.708369 1.621945 12.841781 12.005958 12.160370 0.000000 4.942094 9.613586 1.636165 11.624074 10.446059 10.587910 2.824997 0.000000 4.186156 3.907861 6.493573 8.349864 8.530168 8.757130 6.753236 7.512451 0.000000 2.935255 5.839558 5.693983 9.391734 9.116348 9.804643 6.047790 6.953496 2.279006 0.000000 6.775949 6.561703 5.281746 7.472670 6.480020 6.133226 6.470436 4.607030 6.503501 6.998105 0.000000 6.753595 4.619672 6.244048 6.621227 6.346148 5.605211 7.078304 6.023516 5.249495 6.446574 2.280873 0.000000 3.409301 9.830977 1.844745 12.095676 10.910956 11.551360 2.806462 2.917920 6.914023 5.527847 6.326033 7.409473 0.000000 5.247482 3.060201 6.165915 6.386786 6.331590 6.349142 6.904271 6.634505 2.655093 3.924485 4.207912 2.882678 6.829451 0.000000 3.103377 4.870893 5.454771 8.724024 8.563741 8.992429 5.823594 6.562397 1.303820 1.280595 6.107856 5.307145 5.689916 2.823175 0.000000 6.082496 5.425066 5.202570 7.123309 6.454033 6.074681 6.222001 4.900671 5.321567 6.064917 1.286089 1.288823 6.289868 3.030947 5.060031 0.000000 6.806475 4.087626 6.889808 4.826752 4.198412 4.442181 8.027538 6.912314 4.867257 5.566816 3.383558 2.863274 7.386295 2.374587 4.763992 2.769801 0.000000 2.780183 7.241794 1.924566 9.965716 9.127069 9.381546 2.913243 2.785688 4.753952 4.256410 4.162329 4.690370 2.888060 4.247385 3.777348 3.734581 5.146667 0.000000 4.489865 9.959415 2.793318 11.547594 10.142139 10.951490 4.124379 3.201881 7.419832 6.005159 6.010880 7.405042 1.490138 6.939879 6.181733 6.187205 7.015900 3.444852 0.000000 3.889204 11.045009 2.788165 13.530332 12.366947 13.033315 2.999990 3.887031 7.849273 6.311641 7.749446 8.772411 1.491287 8.107414 6.630067 7.692793 8.826958 4.137621 2.604115 0.000000 1.793649 6.592805 2.949550 9.820815 9.198255 9.545856 3.477587 4.126634 3.575434 2.928282 5.022380 5.022357 3.456335 3.760822 2.507149 4.301292 5.147519 1.403062 4.147633 4.506608 0.000000 4.090566 6.752065 2.807244 9.028762 8.144169 8.228029 3.946107 2.879320 5.047636 4.992978 2.766919 3.523040 3.906688 3.770452 4.281280 2.437931 4.232844 1.398470 4.057311 5.270580 2.443155 0.000000 4.159351 4.418720 4.772501 7.473266 7.079134 7.186614 5.555312 5.291589 2.894163 3.555304 3.647863 2.926003 5.497502 1.393442 2.505582 2.557829 2.899398 2.855096 5.689814 6.782237 2.506417 2.473442 0.000000 2.807542 5.197663 4.248189 8.624408 8.217887 8.522089 4.817190 5.189578 2.376404 2.379839 4.797215 4.295472 4.750047 2.447669 1.478272 3.829326 4.146746 2.424370 5.197706 5.867801 1.420617 2.806685 1.443326 0.000000 4.621395 5.413501 4.142637 7.767838 7.091387 7.066974 5.135788 4.259305 4.288522 4.718228 2.369523 2.377163 5.104033 2.498670 3.789194 1.484593 3.014888 2.425826 5.164422 6.480250 2.831515 1.402133 1.429583 2.439136 0.000000 5.915730 11.170615 3.571618 12.345734 10.760950 11.539766 4.859277 3.348981 8.857690 7.535747 6.462117 8.181117 2.613790 8.136408 7.651083 6.909919 7.934407 4.590430 1.545076 3.289133 5.521243 4.945425 6.887556 6.569838 6.129401 0.000000 5.209943 12.252544 3.356288 14.629492 13.381602 13.946929 3.351833 3.975602 9.175479 7.781834 8.350464 9.562773 2.606853 9.271984 7.998771 8.455640 9.888554 5.100352 3.429647 1.545679 5.718739 6.067715 7.902289 7.113822 7.396387 3.440752 0.000000 6.496670 2.813275 7.099265 5.025456 4.985214 4.983573 8.013466 7.340394 3.844338 5.005478 4.094615 2.802861 7.698693 1.396879 4.051774 3.108357 1.362525 5.223533 7.571008 9.063192 4.937540 4.488225 2.496564 3.700245 3.128879 8.645139 10.196127 0.000000 7.634073 1.814143 8.472151 4.191649 4.780096 4.553323 9.303675 8.728304 4.358377 5.833053 5.251385 3.652422 9.081201 2.446707 4.899894 4.289477 2.425384 6.578822 8.971365 10.419154 6.182608 5.866961 3.766863 4.853643 4.483881 10.058083 11.580114 1.425030 0.000000 9.089800 4.100506 9.306896 2.420523 2.420102 2.433386 10.433408 9.235761 6.446924 7.430958 5.190720 4.377225 9.773917 4.180396 6.669247 4.757458 2.426771 7.566639 9.302362 11.217122 7.494608 6.609764 5.138109 6.360600 5.350929 10.137245 12.285596 2.784454 2.418720 0.000000 8.868781 2.790032 9.489691 2.805307 3.656781 3.357898 10.443102 9.594262 5.700361 7.017420 5.722785 4.365597 10.039053 3.719069 6.177579 4.996845 2.822466 7.642480 9.760616 11.428391 7.366277 6.805617 4.937091 6.087943 5.443287 10.740657 12.562121 2.443874 1.398387 1.415833 0.000000 8.115857 4.576225 8.056697 3.710256 2.876793 3.223958 9.272277 7.928509 6.052025 6.751441 4.026267 3.677685 8.487646 3.615183 6.020737 3.715958 1.353830 6.395976 7.954850 9.950322 6.467315 5.403806 4.252416 5.485697 4.254141 8.741440 10.975166 2.346929 2.762629 1.414796 2.435096 0.000000 10.519931 5.321470 10.580663 1.415222 1.415538 1.421501 11.778712 10.385687 7.913415 8.835300 6.186866 5.597196 10.997865 5.678692 8.131763 5.968401 3.788311 8.911451 10.398185 12.458603 8.916055 7.894863 6.598458 7.823469 6.698187 11.113709 13.487179 4.282665 3.801853 1.499235 2.533785 2.531302 0.000000 4.428313 9.030549 2.807401 10.471479 9.077351 9.846708 4.332140 3.042644 6.779435 5.572633 5.007398 6.411399 2.100561 6.013729 5.597518 5.183983 5.938021 2.882786 1.107335 3.487342 3.664593 3.223773 4.806209 4.516922 4.217185 2.179496 4.365882 6.552523 7.958153 8.216030 8.704903 6.859861 9.307575 0.000000 4.615664 10.156685 3.684740 11.665945 10.247262 11.255592 4.862202 4.290563 7.498646 5.826096 6.756058 8.036882 2.066655 7.225071 6.217665 6.852999 7.297921 4.103135 1.108233 2.840873 4.498935 4.805982 6.067224 5.452216 5.754552 2.191750 3.868248 7.835617 9.190604 9.508668 9.957903 8.199990 10.582814 1.769637 0.000000 4.300767 11.407284 3.717032 13.710439 12.485104 13.332353 4.057173 4.766280 8.163008 6.391309 8.350524 9.397896 2.061204 8.509584 6.896365 8.298368 9.134974 4.808575 2.706033 1.107943 5.018813 5.930158 7.248321 6.284692 7.051641 3.399360 2.199413 9.412084 10.749133 11.468312 11.714394 10.207507 12.671777 3.685594 2.503183 0.000000 3.261861 10.803932 2.942589 13.704351 12.705094 13.296739 2.633723 4.318115 7.403412 5.907791 8.047285 8.804422 2.096276 7.973439 6.240116 7.828046 8.981384 4.122110 3.457117 1.104285 4.237252 5.402995 6.674352 5.612081 6.534449 4.326527 2.174628 9.051583 10.355785 11.381641 11.456741 10.182135 12.693958 4.172137 3.646132 1.780446 0.000000 4.937773 7.567563 2.845930 9.429443 8.393508 8.388043 4.089355 2.284321 6.125927 6.061146 2.453135 3.797057 4.075408 4.668089 5.378160 2.624569 4.757260 2.160301 4.072341 5.415614 3.428644 1.097128 3.466571 3.903689 2.174665 4.625089 5.961876 5.203713 6.565993 7.033521 7.377757 5.773776 8.206224 3.280248 4.976226 6.134737 5.693772 0.000000 6.344944 12.117234 4.157545 13.380608 11.783156 12.619830 5.190785 4.089016 9.601367 8.127256 7.545361 9.227963 2.968699 9.082340 8.358896 7.966415 8.976872 5.396585 2.208878 3.125248 6.228702 5.909102 7.814964 7.364376 7.127044 1.102893 3.002262 9.649162 11.059157 11.186434 11.769527 9.797480 12.165694 3.107558 2.528189 3.056412 4.227575 5.620085 0.000000 6.122077 11.189038 3.258163 12.427777 10.878176 11.452520 4.527679 2.599452 9.015216 7.921735 6.033787 7.836268 2.890951 8.143744 7.874608 6.573976 7.951328 4.460493 2.195298 3.599193 5.588873 4.662173 6.858724 6.660765 5.929713 1.102802 3.460696 8.657475 10.079045 10.170123 10.770580 8.768339 11.150198 2.571617 3.110883 4.002557 4.557310 4.138289 1.798519 0.000000 6.639111 11.254801 4.444192 11.943001 10.221396 11.118845 5.847287 4.061151 9.215314 7.909898 6.432396 8.279845 3.520956 8.281828 8.027569 6.994662 7.771089 5.161682 2.171355 4.302001 6.077709 5.306042 7.131150 6.961264 6.346403 1.105907 4.518074 8.621761 10.007756 9.833817 10.560113 8.432061 10.695860 2.450766 2.539276 4.263508 5.330868 4.949957 1.782049 1.788580 0.000000 5.227354 12.069202 2.987893 14.595903 13.420524 13.807044 2.722258 3.462362 9.095353 7.942912 7.996810 9.160061 2.908367 9.110010 7.997239 8.102359 9.801897 4.869486 3.869641 2.190952 5.609101 5.761522 7.720921 7.012908 7.123351 3.862207 1.103749 10.063779 11.439935 12.211382 12.450071 10.915716 13.434734 4.627707 4.527308 3.113453 2.522624 5.572414 3.637954 3.570434 4.960173 0.000000 5.986979 12.684402 3.799806 14.673911 13.281477 13.909254 4.146559 4.044522 9.791765 8.375203 8.359743 9.794910 2.935042 9.653099 8.586889 8.619823 10.013026 5.523444 3.269105 2.218548 6.283885 6.319166 8.290399 7.629116 7.665306 2.814050 1.101469 10.460580 11.869637 12.363476 12.760279 11.009150 13.484200 4.253096 3.720703 2.576638 3.112439 6.076751 2.172589 2.850357 3.819759 1.792980 0.000000 5.720785 13.074657 4.321266 15.608875 14.389631 14.989691 4.024874 5.035553 9.826847 8.343115 9.423131 10.557221 3.519019 10.142685 8.656814 9.479903 10.870513 6.018005 4.379675 2.173126 6.489253 7.069420 8.787288 7.893161 8.372842 4.397100 1.105719 11.121192 12.485332 13.272434 13.504050 11.979917 14.494562 5.362956 4.641011 2.528626 2.478071 7.017107 3.786313 4.495151 5.431373 1.781829 1.787426 0.000000 5.253304 2.578957 6.666132 6.751884 6.971183 6.960588 7.211911 7.305155 1.889914 3.642467 5.174967 3.646269 7.308153 1.033274 2.497873 3.951051 3.278347 4.761480 7.562113 8.483042 4.017818 4.506859 2.057506 2.622428 3.340352 8.844967 9.702246 2.086668 2.625155 4.745809 4.007304 4.413167 6.231664 6.711386 7.785976 8.871820 8.225442 5.469049 9.738560 8.884945 9.056382 9.541519 10.174362 10.504553 0.000000 9.767107 2.930626 10.526922 2.486924 4.002156 3.510560 11.428135 10.653194 6.334753 7.779237 6.732139 5.251525 11.087348 4.611699 6.955238 5.997953 3.915639 8.662255 10.832900 12.459829 8.322273 7.848568 5.901185 7.000156 6.470637 11.828871 13.612477 3.440804 2.169481 2.188398 1.093199 3.435864 2.765346 9.783828 11.007594 12.738582 12.452921 8.428965 12.853612 11.862915 11.644016 13.493978 13.831421 14.541476 4.729490 0.000000 8.508479 5.669122 8.105017 4.098769 2.634736 3.285756 9.441774 7.818697 6.889871 7.340811 3.958973 4.200262 8.447463 4.457432 6.699531 3.994495 2.083363 6.604498 7.744865 9.926844 6.849095 5.557665 4.848495 6.037799 4.601102 8.372041 10.875661 3.315479 3.856139 2.192705 3.439634 1.094188 2.769413 6.650368 7.995305 10.148853 10.274126 5.762756 9.431749 8.401573 7.945935 10.851454 10.800362 11.906112 5.333753 4.362032 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1930642 0.0523336 0.0460813</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 350 350 350 350 350 MxSgAt= 47 MxSgA2= 47.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 28441 NPrTT= 144648 LenC2= 20514 LenP2D= 60124.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 382 RedAO= T EigKep= 2.11D-04 NBF= 382</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 382</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 350 350 350 350 350 MxSgAt= 47 MxSgA2= 47.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2957.23844200355</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2957.32139933071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082957327157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2945.30546018430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">12.015939146416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2957.44206662625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-12.136606441952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2957.80647030970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.364403683448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2957.96786560731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161395297615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.02223502525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054369417941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.21831427003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.196079244778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.26708856688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048774296848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.27504333569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007954768808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.27609857744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001055241753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.27657869812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000480120683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.27676777620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000189078080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.27677359166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005815453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.27684058159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066989931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.27684973225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009150659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.27684324298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006489263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.27685069987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007456889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.27685126815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000568280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.27685128554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.27685128581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.27685128628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.27685128634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.27685128650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2958.27685129</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.951063093399e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.545505900895e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.306549020114e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      461000 IEndB=      461000 NGot=   402653184 MDV=   402355131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402355131 LenY=   402208766</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.21492632e-01 -3.05982803e-01 1.23291332e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">17 17 16 9 9 9 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037324092 0.019546263 0.027850268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000500251 0.051969773 -0.005260236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.073855688 -0.032410719 0.089406702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048136107 0.051570871 -0.016007719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003802888 -0.032513588 0.066562583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023194438 -0.044416537 -0.054259036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.124896602 0.136736868 0.021542119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000386748 -0.095602315 -0.154227034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.071026448 0.062969963 -0.021266405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042408753 -0.005730290 0.090632230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023314862 -0.088656630 -0.037683641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.071056082 0.060103059 -0.032162225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007420056 -0.033396750 0.041857349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019356977 0.003758749 -0.000686674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014407079 -0.044916455 -0.056415295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039771305 0.023274448 0.057306092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002170790 0.007444896 -0.002067171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048277230 0.010702564 -0.006758450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014998958 -0.000276258 -0.000385325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002420281 0.014690574 0.009303706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023127384 -0.002924431 -0.005447075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006499413 -0.010517654 -0.011427021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011712440 0.011621574 0.003074213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003894606 -0.015135177 -0.018086421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011969101 0.000815328 0.014107933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007895958 -0.005817543 -0.012226917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011823308 -0.000046058 -0.005214631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013791892 -0.004637210 0.005096805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004220424 -0.040353723 0.005592254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007911 -0.003543544 -0.000311539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007220628 0.002724659 -0.000926421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002904287 -0.006777242 0.001393718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025521778 0.020957051 0.003625587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003531392 -0.001394177 0.001227871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000198974 0.007180542 -0.003817960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004095326 0.002088354 -0.006469269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002303166 -0.007495822 -0.001177277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002248036 0.008540449 0.006873800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001644469 -0.004100825 0.000639402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000954290 0.000464173 0.002500827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003352346 -0.006477513 0.002147532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001639756 0.001150399 -0.000943375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002332934 0.001311174 0.002404792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002962596 0.000400973 0.006291781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008507595 -0.015321475 -0.005554144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000618857 -0.002465053 0.000338101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001838686 0.004904288 -0.000994404</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.154227034</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.034349918</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40803158933</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40805055468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018965357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40805228536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001730674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40840622279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000353937427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40840066409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005558696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40839424390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006420186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40841148583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017241926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40841448979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003003963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40841451726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40841451938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40841452049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40841452066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40841452069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40841452078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2958.40841452</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.947721130400e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.524793741089e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.205548600479e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      461000 IEndB=      461000 NGot=   402653184 MDV=   402355131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402355131 LenY=   402208766</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="382">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382</array>
                     <array dataType="xsd:string" dictRef="x:label" size="382">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="382">-100.758145 -100.753389 -88.327180 -24.326163 -24.324133 -24.318179 -18.847707 -18.844253 -18.828158 -18.827738 -18.789468 -18.787224 -14.255688 -14.241177 -14.095420 -14.061106 -14.056593 -10.176668 -10.048603 -10.048250 -10.046302 -10.034136 -10.022341 -10.020475 -10.004518 -9.995698 -9.986366 -9.983774 -9.983437 -9.963796 -9.956893 -9.902844 -9.900370 -9.236870 -9.232138 -7.917489 -7.063594 -7.058094 -7.048841 -7.047535 -7.044039 -7.043720 -5.937150 -5.935921 -5.934786 -1.208114 -1.155195 -1.139684 -1.134523 -1.126970 -1.000278 -0.999894 -0.985056 -0.965633 -0.915908 -0.903268 -0.882635 -0.866183 -0.845331 -0.833801 -0.806349 -0.794382 -0.771836 -0.743749 -0.718432 -0.710108 -0.701277 -0.684546 -0.671935 -0.657292 -0.635732 -0.618020 -0.602631 -0.596371 -0.585270 -0.557995 -0.556513 -0.545305 -0.539072 -0.536523 -0.534409 -0.525932 -0.522091 -0.506654 -0.502720 -0.493632 -0.489057 -0.486654 -0.478340 -0.475397 -0.460942 -0.451761 -0.449342 -0.444291 -0.441495 -0.433692 -0.419492 -0.416804 -0.411724 -0.410515 -0.408804 -0.407020 -0.406517 -0.403552 -0.396015 -0.382915 -0.379426 -0.370279 -0.368267 -0.367259 -0.361922 -0.361703 -0.350820 -0.343503 -0.340793 -0.334600 -0.327937 -0.322355 -0.318006 -0.313789 -0.307526 -0.302208 -0.295178 -0.292513 -0.287613 -0.283438 -0.280477 -0.278021 -0.269841 -0.267319 -0.264710 -0.262788 -0.258058 -0.247514 -0.224030 -0.179732 -0.165247 -0.122614 -0.118844 -0.109342 -0.098683 -0.095596 -0.078179 -0.062561 -0.038713 -0.027251 -0.015645 0.008992 0.010756 0.012649 0.024492 0.032586 0.040980 0.065553 0.066909 0.072185 0.079895 0.080533 0.084569 0.099939 0.106245 0.113959 0.115746 0.118089 0.124583 0.127574 0.128020 0.137928 0.140556 0.143907 0.147606 0.155057 0.156140 0.157296 0.164936 0.174272 0.180407 0.182981 0.187311 0.192645 0.199870 0.202679 0.208208 0.218131 0.218902 0.223809 0.229890 0.235085 0.238663 0.243727 0.248666 0.260284 0.262723 0.266453 0.269549 0.278021 0.279919 0.284347 0.286236 0.287381 0.293927 0.303133 0.306892 0.310609 0.313616 0.319194 0.324484 0.325883 0.331938 0.336023 0.340004 0.345156 0.346895 0.353174 0.355415 0.362104 0.367380 0.375904 0.382340 0.390247 0.393439 0.404115 0.416371 0.419169 0.432798 0.438305 0.442151 0.447464 0.457965 0.476265 0.477648 0.482024 0.490612 0.493589 0.494273 0.501832 0.510844 0.518212 0.528653 0.536555 0.552182 0.558457 0.563580 0.566173 0.574318 0.577844 0.596193 0.598262 0.606024 0.612279 0.618389 0.622270 0.632140 0.639060 0.661453 0.664522 0.673336 0.682801 0.688621 0.695074 0.702685 0.707999 0.710281 0.718762 0.730380 0.738259 0.745631 0.747294 0.753142 0.759148 0.768362 0.774776 0.781090 0.788513 0.797484 0.804717 0.815731 0.834408 0.838025 0.843390 0.846715 0.858697 0.868776 0.870630 0.877416 0.895079 0.904321 0.916615 0.919618 0.926260 0.934316 0.946564 0.955572 0.975558 0.980745 0.990770 0.998695 1.005358 1.026304 1.037183 1.045662 1.054108 1.058851 1.064611 1.078910 1.080850 1.091505 1.101520 1.108062 1.111491 1.122648 1.130535 1.143355 1.161986 1.174091 1.188541 1.196376 1.211552 1.239066 1.253504 1.284036 1.302403 1.319771 1.330736 1.369115 1.389176 1.421754 1.489677 1.505679 1.565390 1.591952 1.619273 1.683222 1.718273 1.777575 1.829219 2.159095 5.063857 5.099303 5.171202 5.834247 5.850657 5.865330 5.868389 5.885073 5.910919 7.400900 8.819487 8.840963 22.181286 22.253435 22.365549 22.457673 22.467373 22.511548 22.525320 22.535701 22.552630 22.593537 22.598212 22.617183 22.634098 22.644433 22.693266 22.732476 31.282036 31.317266 31.431341 31.475735 31.521031 41.411587 41.425646 41.443052 41.450098 41.496590 41.522269 52.889347 52.910875 53.039813 191.649207 217.726331 217.750927</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="382">137.016751 137.016819 121.098302 37.166633 37.166734 37.166999 29.116332 29.116654 29.116423 29.116264 29.118412 29.118186 22.047028 22.047039 22.043491 22.048521 22.044829 15.965069 15.955654 15.955313 15.955722 15.953307 15.953053 15.954654 15.952475 15.954380 15.951999 15.953219 15.953135 15.959353 15.959433 15.956819 15.956834 21.398567 21.398544 18.408416 20.478248 20.479310 20.498077 20.499106 20.497832 20.498260 17.470505 17.476056 17.478083 3.294292 2.490560 2.497292 3.867259 3.879197 2.771387 2.550635 2.766094 1.951808 1.850567 2.840920 1.911661 1.931521 2.387472 2.244039 1.938763 2.146119 2.190864 2.218934 1.438793 2.067471 2.079931 2.011906 2.235507 1.803659 1.873652 2.337569 1.926250 1.432425 2.045195 1.794603 1.719489 1.960358 2.062244 2.181028 2.674063 2.226119 1.910508 2.044701 1.893781 1.846202 1.815841 1.836622 2.133803 2.234629 2.206618 1.665901 1.576030 1.749340 1.658825 1.906135 1.433850 1.667155 1.913948 1.986438 1.717696 2.787200 2.847634 1.342438 1.261965 2.685441 3.324071 2.611166 2.193341 1.259219 3.486669 1.148553 1.800186 1.440948 1.417773 1.153512 2.252896 2.165708 1.507822 1.537141 2.442776 2.330474 2.183449 2.342806 2.014646 2.289183 2.228966 2.395366 2.121828 2.077574 2.289694 2.505285 2.407187 1.859753 1.913389 2.585582 2.484409 2.029614 3.018867 1.711583 2.246644 1.961260 2.906881 2.815575 2.951858 2.967794 2.789551 2.872341 2.842209 3.168482 4.138333 2.450284 3.136326 1.245730 2.559804 1.315674 2.385741 1.395744 1.798489 1.253816 2.118147 1.881050 1.350462 1.854565 2.059302 1.368691 2.077685 1.244367 1.884263 1.891574 2.050644 1.623304 1.922705 1.396727 2.250196 1.158745 2.749113 1.141701 2.086412 1.695936 1.638650 1.613868 1.603187 1.663605 1.617164 1.856362 1.792615 1.651499 1.397077 1.619303 1.634468 1.511712 1.528457 1.649563 1.553464 1.519423 1.588472 1.788395 1.763473 1.667609 2.101588 2.196258 1.808416 2.046302 1.990478 2.212885 2.256812 2.335160 2.383040 2.042146 2.144000 2.368835 1.974342 1.943513 2.320597 2.025504 1.725502 1.924445 2.115253 2.020500 1.874830 2.208368 1.919349 2.240286 1.978588 2.154616 2.414619 2.378317 2.265311 2.463577 2.119928 2.119533 2.419953 2.842903 2.515952 2.646191 2.739910 2.475620 3.081911 2.473844 2.416904 2.819915 2.510781 2.669992 2.448057 2.464487 2.468627 2.331640 2.485295 2.361743 2.401271 2.490344 2.389618 2.644965 2.768166 2.606732 2.455592 2.522613 2.612974 2.667055 2.640520 2.604777 2.681345 2.607337 2.730803 2.763346 2.683979 2.721188 2.561010 2.902405 2.915194 2.669912 2.542591 2.598428 2.595144 2.607604 2.582342 2.647337 2.762266 2.616685 2.766426 3.061262 2.851129 2.854477 2.626898 2.995826 2.761048 2.837301 3.235400 2.952937 2.962184 3.016728 3.069080 3.032210 2.877046 2.958114 3.072985 3.008047 3.085944 2.832960 2.747722 3.104581 3.126578 3.147805 3.187300 2.731863 3.171702 3.340263 2.720368 2.948867 3.041708 3.201264 2.771404 2.917890 3.498504 3.399565 3.212229 3.475259 2.863087 3.087253 3.674471 3.378990 3.318359 3.628120 3.359217 3.355120 3.852775 4.684613 4.474201 4.691014 4.831552 4.935481 5.322301 5.334895 6.323051 6.356095 6.458299 13.868797 13.853718 13.843830 16.514011 16.516143 16.577658 16.565186 16.509396 16.497753 29.773920 34.886506 34.898488 57.406057 57.405976 57.398184 57.408669 57.405104 57.408915 57.409706 57.409053 57.404743 57.390006 57.384892 57.395433 57.386638 57.394815 57.390506 57.388626 80.066942 80.066872 80.072286 80.070433 80.070273 105.851382 105.852708 105.850472 105.848763 105.839339 105.838779 135.441340 135.438211 135.432205 495.450718 561.995397 562.024018</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.947721130400D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT46620.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-16T07:37:26.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">Cl Cl S F F F O O O O O O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">0.165592 0.057254 1.109801 -0.137136 -0.133965 -0.129998 -0.523306 -0.539071 -0.206342 -0.120290 -0.151609 -0.162357 -0.403876 -0.466944 0.021661 0.025054 -0.018675 -0.021668 -0.317940 -0.311841 -0.504387 -0.437152 0.280540 0.404815 0.380416 -0.668601 -0.668539 0.273508 -0.295810 0.307649 -0.237312 -0.442196 0.253655 0.229366 0.226161 0.220898 0.241255 0.333605 0.213707 0.280773 0.219246 0.266892 0.216575 0.222579 0.375959 0.290693 0.281361</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="130">-24.31818 -18.84771 -18.84425 -18.82816 -18.82774 -18.78947 -18.78722 -14.25569 -14.24118 -14.09542 -14.06111 -14.05659 -10.17667 -10.04860 -10.04825 -10.04630 -10.03414 -10.02234 -10.02047 -10.00452 -9.99570 -9.98637 -9.98377 -9.98344 -9.96380 -9.95689 -9.90284 -9.90037 -9.23687 -9.23214 -7.91749 -7.06359 -7.05809 -7.04884 -7.04753 -7.04404 -7.04372 -5.93715 -5.93592 -5.93479 -1.20811 -1.15520 -1.13968 -1.13452 -1.12697 -1.00028 -0.99989 -0.98506 -0.96563 -0.91591 -0.90327 -0.88263 -0.86618 -0.84533 -0.83380 -0.80635 -0.79438 -0.77184 -0.74375 -0.71843 -0.71011 -0.70128 -0.68455 -0.67194 -0.65729 -0.63573 -0.61802 -0.60263 -0.59637 -0.58527 -0.55800 -0.55651 -0.54531 -0.53907 -0.53652 -0.53441 -0.52593 -0.52209 -0.50665 -0.50272 -0.49363 -0.48906 -0.48665 -0.47834 -0.47540 -0.46094 -0.45176 -0.44934 -0.44429 -0.44150 -0.43369 -0.41949 -0.41680 -0.41172 -0.41051 -0.40880 -0.40702 -0.40652 -0.40355 -0.39602 -0.38291 -0.37943 -0.37028 -0.36827 -0.36726 -0.36192 -0.36170 -0.35082 -0.34350 -0.34079 -0.33460 -0.32794 -0.32235 -0.31801 -0.31379 -0.30753 -0.30221 -0.29518 -0.29251 -0.28761 -0.28344 -0.28048 -0.27802 -0.26984 -0.26732 -0.26471 -0.26279 -0.25806 -0.24751 -0.22403</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="247">-0.17973 -0.16525 -0.12261 -0.11884 -0.10934 -0.09868 -0.09560 -0.07818 -0.06256 -0.03871 -0.02725 -0.01564 0.00899 0.01076 0.01265 0.02449 0.03259 0.04098 0.06555 0.06691 0.07218 0.07990 0.08053 0.08457 0.09994 0.10625 0.11396 0.11575 0.11809 0.12458 0.12757 0.12802 0.13793 0.14056 0.14391 0.14761 0.15506 0.15614 0.15730 0.16494 0.17427 0.18041 0.18298 0.18731 0.19264 0.19987 0.20268 0.20821 0.21813 0.21890 0.22381 0.22989 0.23509 0.23866 0.24373 0.24867 0.26028 0.26272 0.26645 0.26955 0.27802 0.27992 0.28435 0.28624 0.28738 0.29393 0.30313 0.30689 0.31061 0.31362 0.31919 0.32448 0.32588 0.33194 0.33602 0.34000 0.34516 0.34690 0.35317 0.35541 0.36210 0.36738 0.37590 0.38234 0.39025 0.39344 0.40412 0.41637 0.41917 0.43280 0.43831 0.44215 0.44746 0.45797 0.47627 0.47765 0.48202 0.49061 0.49359 0.49427 0.50183 0.51084 0.51821 0.52865 0.53656 0.55218 0.55846 0.56358 0.56617 0.57432 0.57784 0.59619 0.59826 0.60602 0.61228 0.61839 0.62227 0.63214 0.63906 0.66145 0.66452 0.67334 0.68280 0.68862 0.69507 0.70269 0.70800 0.71028 0.71876 0.73038 0.73826 0.74563 0.74729 0.75314 0.75915 0.76836 0.77478 0.78109 0.78851 0.79748 0.80472 0.81573 0.83441 0.83803 0.84339 0.84672 0.85870 0.86878 0.87063 0.87742 0.89508 0.90432 0.91661 0.91962 0.92626 0.93432 0.94656 0.95557 0.97556 0.98075 0.99077 0.99870 1.00536 1.02630 1.03718 1.04566 1.05411 1.05885 1.06461 1.07891 1.08085 1.09150 1.10152 1.10806 1.11149 1.12265 1.13053 1.14335 1.16199 1.17409 1.18854 1.19638 1.21155 1.23907 1.25350 1.28404 1.30240 1.31977 1.33074 1.36912 1.38918 1.42175 1.48968 1.50568 1.56539 1.59195 1.61927 1.68322 1.71827 1.77758 1.82922 2.15909 5.06386 5.09930 5.17120 5.83425 5.85066 5.86533 5.86839 5.88507 5.91092 7.40090 8.81949 8.84096 22.18129 22.25344 22.36555 22.45767 22.46737 22.51155 22.52532 22.53570 22.55263 22.59354 22.59821 22.61718 22.63410 22.64443 22.69327 22.73248 31.28204 31.31727 31.43134 31.47573 31.52103 41.41159 41.42565 41.44305 41.45010 41.49659 41.52227 52.88935 52.91088 53.03981 191.64921 217.72633 217.75093</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="382">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382</array>
                        <array dataType="xsd:string"
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                        x3="1.33885632"
                        y3="0.68784262"
                        z3="-2.74666774"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-4.54525032"
                        y3="-1.31761453"
                        z3="1.28517088"/>
                  <atom elementType="N"
                        id="a14"
                        x3="1.53311243"
                        y3="1.52119343"
                        z3="0.00608049"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-0.24383199"
                        y3="2.32850173"
                        z3="2.04594365"/>
                  <atom elementType="N"
                        id="a16"
                        x3="0.50910264"
                        y3="-0.18216915"
                        z3="-2.28228186"/>
                  <atom elementType="N"
                        id="a17"
                        x3="2.58453473"
                        y3="-0.55042815"
                        z3="-0.48540557"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.49517051"
                        y3="0.1783099"
                        z3="-0.09333353"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.85766006"
                        y3="-2.63812371"
                        z3="1.34830695"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.90684209"
                        y3="-1.11431122"
                        z3="1.85846969"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.09522858"
                        y3="1.08910734"
                        z3="0.89614925"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.60006817"
                        y3="-0.28293823"
                        z3="-1.06377751"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.21671862"
                        y3="1.07092655"
                        z3="-0.07168198"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.7342268"
                        y3="1.49509452"
                        z3="0.92780463"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.27844677"
                        y3="0.18511465"
                        z3="-1.07858572"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.52987922"
                        y3="-3.86192715"
                        z3="0.68672816"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.12309243"
                        y3="-1.63096724"
                        z3="1.05664396"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.68809355"
                        y3="0.79435216"
                        z3="-0.29223387"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.95741339"
                        y3="1.44168399"
                        z3="-0.3145757"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.99011012"
                        y3="-0.69764169"
                        z3="-0.76957871"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.11560814"
                        y3="0.69650896"
                        z3="-0.5570316"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.70057589"
                        y3="-1.27803282"
                        z3="-0.72602821"/>
                  <atom elementType="C"
                        id="a33"
                        x3="6.19451672"
                        y3="-1.53721618"
                        z3="-1.07326373"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.84627918"
                        y3="-2.49761868"
                        z3="0.9198716"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.70843918"
                        y3="-2.82002897"
                        z3="2.43127695"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.85365377"
                        y3="-1.60077969"
                        z3="2.85248076"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.0211746"
                        y3="-0.02970964"
                        z3="2.03171147"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.95579784"
                        y3="-0.96906355"
                        z3="-1.84248012"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.47328968"
                        y3="-4.13585505"
                        z3="1.18803855"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.72740521"
                        y3="-3.67266689"
                        z3="-0.38160541"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.84758621"
                        y3="-4.72896353"
                        z3="0.76258548"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.18434839"
                        y3="-1.12321637"
                        z3="0.07853472"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.0934854"
                        y3="-2.71938292"
                        z3="0.89018446"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-8.04811258"
                        y3="-1.39260886"
                        z3="1.61354422"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.65286693"
                        y3="2.45780029"
                        z3="0.42570094"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.09527441"
                        y3="1.18125334"
                        z3="-0.5760582"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.55482866"
                        y3="-2.35178492"
                        z3="-0.87789063"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">518.1673096</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14Cl2F3N5O6S/c1-3-24(4-2)33(31,32)11-6-10(25(27)28)13(14(12(11)18)26(29)30)23-15-9(17)5-8(7-22-15)16(19,20)21/h5-7,23H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,19,20,31,22,32,30,29,25,18,21,23,24,28,33,2,1,4,5,6,17,14,13,16,15,11,12,9,10,7,8,3/E:(1,2)(3,4)(19,20,21)(27,28)(29,30)(31,32)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.2,27.1,28.1,29.1,30.1,31.1,32.1/rA:47ClClSFFFO1O1O1O1O1O1NNNNN2C3CCC3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s3;s3;;;;;s3;;s9s10;s11s12;;s3;s13;s13;s1s18;s18;s14;s15s21s23;s16s22s23;s19;s20;s14s17;s2s28;;s29s30;s17s30;s4s5s6s30;s19;s19;s20;s20;s22;s26;s26;s26;s27;s27;s27;s14;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000183129</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H14Cl2F3N5O6S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.29489"
                        y3="1.76106"
                        z3="2.04788"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.07247"
                        y3="3.22871"
                        z3="-0.02403"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-4.30247"
                        y3="-0.44291"
                        z3="-0.32076"/>
                  <atom elementType="F"
                        id="a4"
                        x3="7.39376"
                        y3="-0.93935"
                        z3="-0.61805"/>
                  <atom elementType="F"
                        id="a5"
                        x3="6.11684"
                        y3="-2.81967"
                        z3="-0.47911"/>
                  <atom elementType="F"
                        id="a6"
                        x3="6.37117"
                        y3="-1.76472"
                        z3="-2.46528"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.32503"
                        y3="0.81536"
                        z3="-0.36365"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.17708"
                        y3="-1.44695"
                        z3="-1.60654"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.59303"
                        y3="3.28476"
                        z3="1.7541"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-0.62807"
                        y3="2.05899"
                        z3="3.23743"/>
                  <atom elementType="O"
                        id="a11"
                        x3="0.26442"
                        y3="-1.32263"
                        z3="-2.82405"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.33886"
                        y3="0.68784"
                        z3="-2.74667"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-4.54525"
                        y3="-1.31762"
                        z3="1.28517"/>
                  <atom elementType="N"
                        id="a14"
                        x3="1.53311"
                        y3="1.52119"
                        z3="0.00608"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-0.24383"
                        y3="2.3285"
                        z3="2.04594"/>
                  <atom elementType="N"
                        id="a16"
                        x3="0.5091"
                        y3="-0.18217"
                        z3="-2.28228"/>
                  <atom elementType="N"
                        id="a17"
                        x3="2.58454"
                        y3="-0.55043"
                        z3="-0.48541"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.49517"
                        y3="0.17831"
                        z3="-0.09333"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.85766"
                        y3="-2.63812"
                        z3="1.34831"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.90684"
                        y3="-1.11431"
                        z3="1.85847"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.09523"
                        y3="1.08911"
                        z3="0.89615"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.60007"
                        y3="-0.28294"
                        z3="-1.06378"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.21672"
                        y3="1.07093"
                        z3="-0.07168"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.73423"
                        y3="1.4951"
                        z3="0.92781"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.27845"
                        y3="0.18512"
                        z3="-1.07859"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.52988"
                        y3="-3.86193"
                        z3="0.68673"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.12309"
                        y3="-1.63097"
                        z3="1.05664"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.68809"
                        y3="0.79435"
                        z3="-0.29223"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.95741"
                        y3="1.44168"
                        z3="-0.31458"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.99011"
                        y3="-0.69764"
                        z3="-0.76958"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.11561"
                        y3="0.69651"
                        z3="-0.55703"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.70058"
                        y3="-1.27803"
                        z3="-0.72603"/>
                  <atom elementType="C"
                        id="a33"
                        x3="6.19452"
                        y3="-1.53722"
                        z3="-1.07326"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.84628"
                        y3="-2.49762"
                        z3="0.91987"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.70844"
                        y3="-2.82003"
                        z3="2.43128"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.85365"
                        y3="-1.60078"
                        z3="2.85248"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.02118"
                        y3="-0.02971"
                        z3="2.03171"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.9558"
                        y3="-0.96906"
                        z3="-1.84248"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.47329"
                        y3="-4.13586"
                        z3="1.18804"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.72741"
                        y3="-3.67267"
                        z3="-0.38161"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.84759"
                        y3="-4.72896"
                        z3="0.76259"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.18435"
                        y3="-1.12322"
                        z3="0.07854"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.09349"
                        y3="-2.71938"
                        z3="0.89018"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-8.04811"
                        y3="-1.39261"
                        z3="1.61354"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.65287"
                        y3="2.4578"
                        z3="0.4257"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.09527"
                        y3="1.18125"
                        z3="-0.57606"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.55483"
                        y3="-2.35179"
                        z3="-0.87789"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
               </bondArray>
               <formula concise="C 16 H 14 Cl 2 F 3 N 5 O 6 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">518.1673096</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14Cl2F3N5O6S/c1-3-24(4-2)33(31,32)11-6-10(25(27)28)13(14(12(11)18)26(29)30)23-15-9(17)5-8(7-22-15)16(19,20)21/h5-7,23H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,19,20,31,22,32,30,29,25,18,21,23,24,28,33,2,1,4,5,6,17,14,13,16,15,11,12,9,10,7,8,3/E:(1,2)(3,4)(19,20,21)(27,28)(29,30)(31,32)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.2,27.1,28.1,29.1,30.1,31.1,32.1/rA:47ClClSFFFO1O1O1O1O1O1NNNNN2C3CCC3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s3;s3;;;;;s3;;s9s10;s11s12;;s3;s13;s13;s1s18;s18;s14;s15s21s23;s16s22s23;s19;s20;s14s17;s2s28;;s29s30;s17s30;s4s5s6s30;s19;s19;s20;s20;s22;s26;s26;s26;s27;s27;s27;s14;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18254.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000183129-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000183129</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">35 35 32 19 19 19 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">3 3 0 1 1 1 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000223 0.000051 0.087028 0.024982</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.373968e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">4136.2592751950</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">382</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">884</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">382</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">135</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">135</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.294889"
                                 y3="1.761056"
                                 z3="2.047878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.072465"
                                 y3="3.22871"
                                 z3="-0.024032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-4.302467"
                                 y3="-0.442907"
                                 z3="-0.320764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="7.393763"
                                 y3="-0.939349"
                                 z3="-0.618053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="6.116837"
                                 y3="-2.81967"
                                 z3="-0.479105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="6.371166"
                                 y3="-1.764721"
                                 z3="-2.465277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.325026"
                                 y3="0.815362"
                                 z3="-0.363645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.177077"
                                 y3="-1.446947"
                                 z3="-1.606538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.59303"
                                 y3="3.284763"
                                 z3="1.754104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.628072"
                                 y3="2.058992"
                                 z3="3.237433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.264424"
                                 y3="-1.322626"
                                 z3="-2.82405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.338856"
                                 y3="0.687843"
                                 z3="-2.746668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-4.54525"
                                 y3="-1.317615"
                                 z3="1.285171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="1.533112"
                                 y3="1.521193"
                                 z3="0.00608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-0.243832"
                                 y3="2.328502"
                                 z3="2.045944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="0.509103"
                                 y3="-0.182169"
                                 z3="-2.282282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="2.584535"
                                 y3="-0.550428"
                                 z3="-0.485406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.495171"
                                 y3="0.17831"
                                 z3="-0.093334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.85766"
                                 y3="-2.638124"
                                 z3="1.348307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.906842"
                                 y3="-1.114311"
                                 z3="1.85847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.095229"
                                 y3="1.089107"
                                 z3="0.896149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.600068"
                                 y3="-0.282938"
                                 z3="-1.063778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.216719"
                                 y3="1.070927"
                                 z3="-0.071682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.734227"
                                 y3="1.495095"
                                 z3="0.927805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.278447"
                                 y3="0.185115"
                                 z3="-1.078586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.529879"
                                 y3="-3.861927"
                                 z3="0.686728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.123092"
                                 y3="-1.630967"
                                 z3="1.056644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.688094"
                                 y3="0.794352"
                                 z3="-0.292234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.957413"
                                 y3="1.441684"
                                 z3="-0.314576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.99011"
                                 y3="-0.697642"
                                 z3="-0.769579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.115608"
                                 y3="0.696509"
                                 z3="-0.557032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.700576"
                                 y3="-1.278033"
                                 z3="-0.726028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.194517"
                                 y3="-1.537216"
                                 z3="-1.073264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.846279"
                                 y3="-2.497619"
                                 z3="0.919872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.708439"
                                 y3="-2.820029"
                                 z3="2.431277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.853654"
                                 y3="-1.60078"
                                 z3="2.852481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.021175"
                                 y3="-0.02971"
                                 z3="2.031711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.955798"
                                 y3="-0.969064"
                                 z3="-1.84248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.47329"
                                 y3="-4.135855"
                                 z3="1.188039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.727405"
                                 y3="-3.672667"
                                 z3="-0.381605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.847586"
                                 y3="-4.728964"
                                 z3="0.762585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.184348"
                                 y3="-1.123216"
                                 z3="0.078535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.093485"
                                 y3="-2.719383"
                                 z3="0.890184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.048113"
                                 y3="-1.392609"
                                 z3="1.613544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.652867"
                                 y3="2.4578"
                                 z3="0.425701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.095274"
                                 y3="1.181253"
                                 z3="-0.576058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.554829"
                                 y3="-2.351785"
                                 z3="-0.877891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a46" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 14 Cl 2 F 3 N 5 O 6 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">518.1673096</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14Cl2F3N5O6S/c1-3-24(4-2)33(31,32)11-6-10(25(27)28)13(14(12(11)18)26(29)30)23-15-9(17)5-8(7-22-15)16(19,20)21/h5-7,23H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,19,20,31,22,32,30,29,25,18,21,23,24,28,33,2,1,4,5,6,17,14,13,16,15,11,12,9,10,7,8,3/E:(1,2)(3,4)(19,20,21)(27,28)(29,30)(31,32)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.2,27.1,28.1,29.1,30.1,31.1,32.1/rA:47ClClSFFFO1O1O1O1O1O1NNNNN2C3CCC3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s3;s3;;;;;s3;;s9s10;s11s12;;s3;s13;s13;s1s18;s18;s14;s15s21s23;s16s22s23;s19;s20;s14s17;s2s28;;s29s30;s17s30;s4s5s6s30;s19;s19;s20;s20;s22;s26;s26;s26;s27;s27;s27;s14;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 7.792607 0.000000 3.388677 9.149224 0.000000 11.342251 5.362518 11.710535 0.000000 10.767975 6.400738 10.688123 2.277159 0.000000 11.235314 6.014820 10.966885 2.266976 2.263290 0.000000 3.291084 9.708369 1.621945 12.841781 12.005958 12.160370 0.000000 4.942094 9.613586 1.636164 11.624074 10.446059 10.587910 2.824998 0.000000 4.186156 3.907861 6.493573 8.349863 8.530168 8.757130 6.753235 7.512451 0.000000 2.935255 5.839558 5.693983 9.391733 9.116348 9.804643 6.047789 6.953496 2.279006 0.000000 6.775949 6.561702 5.281746 7.472670 6.480019 6.133226 6.470436 4.607030 6.503500 6.998104 0.000000 6.753595 4.619672 6.244048 6.621228 6.346148 5.605211 7.078304 6.023516 5.249495 6.446574 2.280872 0.000000 3.409302 9.830976 1.844745 12.095676 10.910955 11.551359 2.806463 2.917920 6.914022 5.527846 6.326032 7.409473 0.000000 5.247482 3.060202 6.165914 6.386786 6.331590 6.349142 6.904270 6.634505 2.655093 3.924485 4.207911 2.882677 6.829450 0.000000 3.103377 4.870893 5.454772 8.724024 8.563741 8.992429 5.823594 6.562397 1.303819 1.280594 6.107856 5.307145 5.689916 2.823176 0.000000 6.082497 5.425066 5.202571 7.123308 6.454033 6.074680 6.222001 4.900671 5.321567 6.064917 1.286088 1.288823 6.289868 3.030947 5.060032 0.000000 6.806476 4.087626 6.889809 4.826751 4.198411 4.442181 8.027538 6.912314 4.867257 5.566817 3.383557 2.863274 7.386295 2.374587 4.763993 2.769801 0.000000 2.780184 7.241794 1.924566 9.965717 9.127069 9.381547 2.913243 2.785687 4.753952 4.256411 4.162329 4.690370 2.888060 4.247385 3.777349 3.734582 5.146668 0.000000 4.489866 9.959415 2.793319 11.547594 10.142139 10.951490 4.124380 3.201881 7.419832 6.005159 6.010880 7.405043 1.490138 6.939879 6.181733 6.187205 7.015900 3.444852 0.000000 3.889204 11.045009 2.788165 13.530332 12.366946 13.033315 2.999990 3.887032 7.849273 6.311640 7.749446 8.772411 1.491287 8.107413 6.630067 7.692793 8.826959 4.137621 2.604116 0.000000 1.793650 6.592805 2.949550 9.820815 9.198255 9.545856 3.477586 4.126633 3.575434 2.928282 5.022380 5.022357 3.456335 3.760822 2.507150 4.301292 5.147520 1.403061 4.147633 4.506607 0.000000 4.090566 6.752064 2.807244 9.028762 8.144168 8.228028 3.946107 2.879319 5.047636 4.992978 2.766919 3.523040 3.906688 3.770451 4.281281 2.437931 4.232844 1.398471 4.057312 5.270580 2.443155 0.000000 4.159351 4.418719 4.772502 7.473265 7.079133 7.186614 5.555312 5.291589 2.894162 3.555304 3.647863 2.926003 5.497502 1.393441 2.505582 2.557829 2.899399 2.855097 5.689815 6.782238 2.506418 2.473443 0.000000 2.807541 5.197663 4.248189 8.624408 8.217887 8.522090 4.817190 5.189578 2.376403 2.379838 4.797215 4.295472 4.750047 2.447669 1.478272 3.829327 4.146747 2.424370 5.197707 5.867801 1.420618 2.806686 1.443326 0.000000 4.621395 5.413501 4.142637 7.767839 7.091387 7.066974 5.135787 4.259305 4.288522 4.718228 2.369522 2.377163 5.104033 2.498670 3.789194 1.484593 3.014888 2.425826 5.164422 6.480250 2.831515 1.402132 1.429583 2.439137 0.000000 5.915731 11.170615 3.571618 12.345734 10.760949 11.539766 4.859277 3.348980 8.857690 7.535747 6.462117 8.181116 2.613789 8.136407 7.651083 6.909919 7.934407 4.590430 1.545076 3.289134 5.521242 4.945425 6.887556 6.569838 6.129401 0.000000 5.209943 12.252543 3.356287 14.629492 13.381602 13.946929 3.351833 3.975601 9.175478 7.781833 8.350464 9.562773 2.606853 9.271983 7.998770 8.455640 9.888554 5.100352 3.429647 1.545679 5.718738 6.067715 7.902289 7.113822 7.396386 3.440752 0.000000 6.496670 2.813275 7.099265 5.025455 4.985214 4.983572 8.013466 7.340394 3.844339 5.005479 4.094614 2.802862 7.698693 1.396880 4.051775 3.108357 1.362525 5.223534 7.571008 9.063192 4.937541 4.488225 2.496564 3.700246 3.128879 8.645139 10.196127 0.000000 7.634073 1.814143 8.472151 4.191649 4.780096 4.553323 9.303675 8.728304 4.358377 5.833053 5.251384 3.652422 9.081200 2.446707 4.899894 4.289476 2.425384 6.578822 8.971364 10.419154 6.182608 5.866960 3.766862 4.853643 4.483881 10.058083 11.580113 1.425029 0.000000 9.089800 4.100506 9.306896 2.420523 2.420102 2.433385 10.433408 9.235761 6.446925 7.430959 5.190719 4.377226 9.773917 4.180396 6.669248 4.757458 2.426771 7.566639 9.302362 11.217122 7.494608 6.609764 5.138108 6.360601 5.350929 10.137244 12.285595 2.784454 2.418720 0.000000 8.868781 2.790032 9.489691 2.805307 3.656781 3.357898 10.443101 9.594262 5.700361 7.017420 5.722785 4.365597 10.039053 3.719069 6.177579 4.996844 2.822466 7.642480 9.760616 11.428391 7.366277 6.805616 4.937091 6.087943 5.443287 10.740656 12.562121 2.443873 1.398387 1.415833 0.000000 8.115858 4.576225 8.056697 3.710255 2.876792 3.223958 9.272277 7.928508 6.052025 6.751441 4.026267 3.677686 8.487646 3.615183 6.020737 3.715958 1.353830 6.395977 7.954850 9.950322 6.467315 5.403806 4.252416 5.485698 4.254142 8.741440 10.975166 2.346929 2.762629 1.414796 2.435096 0.000000 10.519931 5.321470 10.580664 1.415222 1.415538 1.421500 11.778712 10.385687 7.913416 8.835301 6.186865 5.597197 10.997865 5.678692 8.131763 5.968401 3.788311 8.911452 10.398186 12.458604 8.916056 7.894863 6.598458 7.823470 6.698187 11.113709 13.487179 4.282665 3.801853 1.499235 2.533785 2.531302 0.000000 4.428314 9.030549 2.807401 10.471479 9.077351 9.846708 4.332141 3.042644 6.779434 5.572633 5.007398 6.411399 2.100561 6.013729 5.597518 5.183984 5.938022 2.882787 1.107335 3.487342 3.664593 3.223774 4.806210 4.516923 4.217186 2.179496 4.365882 6.552523 7.958153 8.216030 8.704903 6.859861 9.307575 0.000000 4.615664 10.156685 3.684740 11.665944 10.247262 11.255592 4.862202 4.290562 7.498645 5.826096 6.756058 8.036882 2.066654 7.225071 6.217665 6.853000 7.297921 4.103135 1.108233 2.840873 4.498934 4.805983 6.067224 5.452216 5.754552 2.191750 3.868248 7.835617 9.190604 9.508668 9.957903 8.199990 10.582814 1.769636 0.000000 4.300768 11.407284 3.717033 13.710440 12.485104 13.332354 4.057173 4.766280 8.163008 6.391309 8.350524 9.397897 2.061205 8.509584 6.896366 8.298369 9.134975 4.808575 2.706033 1.107944 5.018813 5.930159 7.248322 6.284692 7.051641 3.399361 2.199412 9.412085 10.749134 11.468313 11.714394 10.207507 12.671777 3.685594 2.503184 0.000000 3.261861 10.803932 2.942589 13.704352 12.705094 13.296739 2.633724 4.318115 7.403412 5.907792 8.047285 8.804422 2.096277 7.973439 6.240117 7.828046 8.981385 4.122110 3.457118 1.104284 4.237252 5.402996 6.674353 5.612081 6.534449 4.326526 2.174627 9.051584 10.355785 11.381641 11.456741 10.182135 12.693958 4.172137 3.646132 1.780446 0.000000 4.937773 7.567563 2.845930 9.429443 8.393508 8.388044 4.089355 2.284321 6.125927 6.061146 2.453135 3.797057 4.075408 4.668088 5.378160 2.624570 4.757261 2.160301 4.072341 5.415614 3.428644 1.097128 3.466572 3.903690 2.174665 4.625088 5.961876 5.203713 6.565993 7.033521 7.377757 5.773776 8.206225 3.280248 4.976226 6.134738 5.693771 0.000000 6.344944 12.117235 4.157545 13.380608 11.783156 12.619831 5.190786 4.089016 9.601367 8.127256 7.545361 9.227964 2.968698 9.082339 8.358896 7.966416 8.976873 5.396585 2.208879 3.125248 6.228702 5.909103 7.814965 7.364376 7.127045 1.102893 3.002262 9.649163 11.059157 11.186434 11.769527 9.797480 12.165695 3.107558 2.528189 3.056411 4.227575 5.620085 0.000000 6.122078 11.189038 3.258163 12.427777 10.878175 11.452520 4.527679 2.599452 9.015216 7.921735 6.033787 7.836268 2.890950 8.143743 7.874608 6.573976 7.951328 4.460492 2.195297 3.599193 5.588873 4.662173 6.858724 6.660765 5.929713 1.102802 3.460696 8.657475 10.079045 10.170123 10.770579 8.768339 11.150198 2.571617 3.110882 4.002557 4.557310 4.138288 1.798519 0.000000 6.639112 11.254801 4.444192 11.943001 10.221395 11.118845 5.847288 4.061151 9.215313 7.909898 6.432396 8.279845 3.520956 8.281828 8.027570 6.994662 7.771089 5.161682 2.171355 4.302001 6.077709 5.306042 7.131151 6.961265 6.346403 1.105907 4.518074 8.621762 10.007756 9.833817 10.560113 8.432060 10.695860 2.450766 2.539277 4.263509 5.330868 4.949957 1.782050 1.788579 0.000000 5.227354 12.069201 2.987892 14.595902 13.420523 13.807044 2.722258 3.462362 9.095351 7.942911 7.996810 9.160061 2.908367 9.110009 7.997238 8.102359 9.801897 4.869486 3.869641 2.190952 5.609100 5.761521 7.720921 7.012908 7.123351 3.862207 1.103748 10.063779 11.439934 12.211382 12.450071 10.915716 13.434734 4.627707 4.527307 3.113453 2.522622 5.572414 3.637954 3.570434 4.960174 0.000000 5.986979 12.684401 3.799805 14.673911 13.281476 13.909253 4.146560 4.044521 9.791764 8.375202 8.359742 9.794910 2.935042 9.653098 8.586889 8.619822 10.013026 5.523443 3.269104 2.218548 6.283884 6.319166 8.290399 7.629115 7.665305 2.814050 1.101469 10.460580 11.869637 12.363475 12.760278 11.009150 13.484200 4.253095 3.720703 2.576638 3.112439 6.076751 2.172589 2.850357 3.819759 1.792981 0.000000 5.720786 13.074657 4.321267 15.608876 14.389631 14.989692 4.024875 5.035554 9.826847 8.343115 9.423132 10.557221 3.519020 10.142685 8.656815 9.479904 10.870513 6.018005 4.379675 2.173127 6.489252 7.069421 8.787289 7.893162 8.372842 4.397100 1.105720 11.121193 12.485332 13.272434 13.504050 11.979917 14.494563 5.362957 4.641011 2.528626 2.478071 7.017107 3.786313 4.495151 5.431374 1.781829 1.787427 0.000000 5.253304 2.578956 6.666132 6.751883 6.971183 6.960588 7.211911 7.305155 1.889914 3.642467 5.174966 3.646269 7.308153 1.033274 2.497874 3.951051 3.278347 4.761480 7.562113 8.483042 4.017818 4.506859 2.057505 2.622428 3.340352 8.844967 9.702245 2.086668 2.625154 4.745809 4.007304 4.413167 6.231664 6.711386 7.785976 8.871820 8.225442 5.469050 9.738560 8.884945 9.056382 9.541518 10.174362 10.504553 0.000000 9.767107 2.930626 10.526922 2.486924 4.002156 3.510559 11.428134 10.653193 6.334753 7.779237 6.732139 5.251525 11.087347 4.611699 6.955238 5.997952 3.915639 8.662255 10.832900 12.459829 8.322273 7.848568 5.901184 7.000156 6.470637 11.828870 13.612476 3.440803 2.169481 2.188398 1.093199 3.435863 2.765346 9.783827 11.007593 12.738582 12.452920 8.428965 12.853612 11.862914 11.644015 13.493978 13.831420 14.541476 4.729490 0.000000 8.508479 5.669122 8.105017 4.098769 2.634736 3.285756 9.441774 7.818697 6.889871 7.340811 3.958973 4.200262 8.447463 4.457432 6.699532 3.994496 2.083363 6.604499 7.744865 9.926844 6.849096 5.557665 4.848496 6.037800 4.601103 8.372041 10.875661 3.315479 3.856139 2.192704 3.439633 1.094188 2.769413 6.650369 7.995305 10.148854 10.274126 5.762756 9.431750 8.401573 7.945935 10.851454 10.800362 11.906113 5.333753 4.362032 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H14Cl2F3N5O6S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.494628"
                                 y3="2.376471"
                                 z3="-0.52877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.182195"
                                 y3="2.946141"
                                 z3="0.682255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="4.226991"
                                 y3="-0.65688"
                                 z3="0.792427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-7.315548"
                                 y3="-0.999272"
                                 z3="-1.15416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-5.92906"
                                 y3="-2.657975"
                                 z3="-1.869569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-6.56147"
                                 y3="-2.564957"
                                 z3="0.30158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.156448"
                                 y3="0.437318"
                                 z3="1.547111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.951362"
                                 y3="-2.11681"
                                 z3="1.47775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.469046"
                                 y3="3.698969"
                                 z3="-0.275426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.043766"
                                 y3="3.214494"
                                 z3="-1.909608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.628713"
                                 y3="-2.444589"
                                 z3="1.852182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.787941"
                                 y3="-0.578807"
                                 z3="2.466534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="4.776146"
                                 y3="-0.752395"
                                 z3="-0.966092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-1.579464"
                                 y3="1.370594"
                                 z3="0.353196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="0.456647"
                                 y3="2.94768"
                                 z3="-0.803252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="-0.846105"
                                 y3="-1.177372"
                                 z3="1.821762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="-2.578242"
                                 y3="-0.687535"
                                 z3="-0.283364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.448471"
                                 y3="0.037466"
                                 z3="0.550134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.183472"
                                 y3="-1.900552"
                                 z3="-1.708376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.199083"
                                 y3="-0.347636"
                                 z3="-1.15413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.163744"
                                 y3="1.295297"
                                 z3="-0.002471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.435162"
                                 y3="-0.781333"
                                 z3="1.058557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.26989"
                                 y3="0.904998"
                                 z3="0.452747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.805236"
                                 y3="1.701892"
                                 z3="-0.087859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.104409"
                                 y3="-0.339797"
                                 z3="1.047806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.807297"
                                 y3="-3.303389"
                                 z3="-1.534737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.296218"
                                 y3="-1.185342"
                                 z3="-0.458668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.724716"
                                 y3="0.609557"
                                 z3="0.107238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.015275"
                                 y3="1.208244"
                                 z3="0.189338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.985866"
                                 y3="-0.895401"
                                 z3="-0.505527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.15359"
                                 y3="0.455007"
                                 z3="-0.114564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-3.675724"
                                 y3="-1.424995"
                                 z3="-0.574127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.174324"
                                 y3="-1.759314"
                                 z3="-0.803735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.10967"
                                 y3="-1.939776"
                                 z3="-1.440794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.222511"
                                 y3="-1.591283"
                                 z3="-2.771865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.335456"
                                 y3="-0.353208"
                                 z3="-2.253635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.278693"
                                 y3="0.70212"
                                 z3="-0.820789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.697883"
                                 y3="-1.744433"
                                 z3="1.513647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.83349"
                                 y3="-3.351337"
                                 z3="-1.935986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.817805"
                                 y3="-3.600644"
                                 z3="-0.472804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.196342"
                                 y3="-4.037712"
                                 z3="-2.091993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.169174"
                                 y3="-1.153861"
                                 z3="0.637292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.301389"
                                 y3="-2.237284"
                                 z3="-0.785203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.284439"
                                 y3="-0.747405"
                                 z3="-0.691576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.682126"
                                 y3="2.398694"
                                 z3="0.364496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.149101"
                                 y3="0.90291"
                                 z3="-0.056027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.496264"
                                 y3="-2.460898"
                                 z3="-0.877351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a46" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 14 Cl 2 F 3 N 5 O 6 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">518.1673096</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14Cl2F3N5O6S/c1-3-24(4-2)33(31,32)11-6-10(25(27)28)13(14(12(11)18)26(29)30)23-15-9(17)5-8(7-22-15)16(19,20)21/h5-7,23H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,19,20,31,22,32,30,29,25,18,21,23,24,28,33,2,1,4,5,6,17,14,13,16,15,11,12,9,10,7,8,3/E:(1,2)(3,4)(19,20,21)(27,28)(29,30)(31,32)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.2,27.1,28.1,29.1,30.1,31.1,32.1/rA:47ClClSFFFO1O1O1O1O1O1NNNNN2C3CCC3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s3;s3;;;;;s3;;s9s10;s11s12;;s3;s13;s13;s1s18;s18;s14;s15s21s23;s16s22s23;s19;s20;s14s17;s2s28;;s29s30;s17s30;s4s5s6s30;s19;s19;s20;s20;s22;s26;s26;s26;s27;s27;s27;s14;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1930642 0.0523336 0.0460813</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 28441 NPrTT= 144648 LenC2= 20514 LenP2D= 60124.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 382 RedAO= T EigKep= 2.11D-04 NBF= 382</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 382</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 350 350 350 350 350 MxSgAt= 47 MxSgA2= 47.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2957.25644150289</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2957.09531620113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.161125301751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2943.14291372320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">13.952402477929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2955.84242304037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-12.699509317170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2950.67249736610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.169925674274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2957.83368091110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-7.161183544998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2956.77687128879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.056809622309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2956.53774798787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.239123300917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.27292442141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.735176433534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.32479242237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051868000962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.37597213848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051179716109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.39583115945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019859020967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40123283461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005401675161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40653076654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005297931933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40741254128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000881774744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40799942212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000586880837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40815047500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151052883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40821282776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062352753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40823299832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020170568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40823581131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002812991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40833217592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096364604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40833990011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007724190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40833459680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005303313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40834030732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005710527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40834056885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000261529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40834059528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40834059832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40834059860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40834059851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40834059862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2958.40834059863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2958.40834060</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">31</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.947721449794e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.524793774540e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.205548679816e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      461620 IEndB=      461620 NGot=   402653184 MDV=   402354511</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402354511 LenY=   402208146</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652328 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 600000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 3.33D-14 1.00D-09 XBig12= 1.32D+03 1.50D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 3.33D-14 1.00D-09 XBig12= 1.08D+03 6.73D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 3.33D-14 1.00D-09 XBig12= 2.50D+00 1.93D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 3.33D-14 1.00D-09 XBig12= 6.80D-03 5.85D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 4 Test12= 3.33D-14 1.00D-09 XBig12= 2.40D-06 8.29D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">41 vectors produced by pass 5 Test12= 3.33D-14 1.00D-09 XBig12= 2.72D-10 1.24D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.33D-14 1.00D-09 XBig12= 5.61D-14 2.36D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 3.33D-14 1.00D-09 XBig12= 2.67D-16 1.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.66D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 735 with 144 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 326.19 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">477.649 7.730 303.829 -17.785 -7.839 197.081</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">847.393 31.420 746.132 -82.659 -34.044 454.810</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13299.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-16T08:33:10.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="135">-100.75814 -100.75340 -88.32718 -24.32616 -24.32413 -24.31817 -18.84770 -18.84424 -18.82817 -18.82775 -18.78947 -18.78724 -14.25568 -14.24118 -14.09541 -14.06111 -14.05659 -10.17667 -10.04859 -10.04825 -10.04630 -10.03413 -10.02234 -10.02047 -10.00452 -9.99570 -9.98637 -9.98377 -9.98343 -9.96379 -9.95690 -9.90284 -9.90037 -9.23687 -9.23215 -7.91749 -7.06359 -7.05810 -7.04884 -7.04753 -7.04405 -7.04373 -5.93715 -5.93592 -5.93479 -1.20811 -1.15519 -1.13969 -1.13452 -1.12697 -1.00027 -0.99990 -0.98506 -0.96563 -0.91591 -0.90327 -0.88264 -0.86619 -0.84533 -0.83380 -0.80635 -0.79438 -0.77184 -0.74375 -0.71843 -0.71011 -0.70128 -0.68454 -0.67194 -0.65729 -0.63573 -0.61802 -0.60263 -0.59637 -0.58527 -0.55799 -0.55651 -0.54530 -0.53907 -0.53652 -0.53441 -0.52593 -0.52209 -0.50666 -0.50272 -0.49363 -0.48906 -0.48666 -0.47834 -0.47540 -0.46094 -0.45176 -0.44934 -0.44429 -0.44149 -0.43369 -0.41949 -0.41680 -0.41172 -0.41051 -0.40880 -0.40702 -0.40651 -0.40355 -0.39601 -0.38291 -0.37942 -0.37027 -0.36826 -0.36725 -0.36191 -0.36170 -0.35082 -0.34350 -0.34079 -0.33460 -0.32793 -0.32235 -0.31801 -0.31379 -0.30752 -0.30220 -0.29518 -0.29252 -0.28762 -0.28344 -0.28048 -0.27802 -0.26985 -0.26732 -0.26472 -0.26280 -0.25806 -0.24751 -0.22403</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="247">-0.17973 -0.16525 -0.12262 -0.11885 -0.10934 -0.09868 -0.09560 -0.07818 -0.06256 -0.03871 -0.02726 -0.01562 0.00900 0.01075 0.01266 0.02450 0.03259 0.04098 0.06555 0.06692 0.07218 0.07989 0.08053 0.08457 0.09994 0.10626 0.11397 0.11573 0.11810 0.12459 0.12758 0.12803 0.13793 0.14057 0.14392 0.14761 0.15507 0.15615 0.15731 0.16498 0.17427 0.18041 0.18298 0.18734 0.19265 0.19988 0.20272 0.20819 0.21813 0.21891 0.22383 0.22990 0.23513 0.23870 0.24379 0.24871 0.26030 0.26274 0.26646 0.26958 0.27801 0.27993 0.28436 0.28627 0.28740 0.29393 0.30313 0.30689 0.31063 0.31364 0.31922 0.32450 0.32588 0.33194 0.33602 0.34001 0.34516 0.34688 0.35318 0.35542 0.36215 0.36738 0.37591 0.38238 0.39025 0.39343 0.40413 0.41641 0.41914 0.43280 0.43835 0.44218 0.44751 0.45796 0.47626 0.47766 0.48203 0.49061 0.49358 0.49432 0.50186 0.51087 0.51818 0.52866 0.53656 0.55218 0.55847 0.56358 0.56617 0.57434 0.57782 0.59620 0.59826 0.60602 0.61228 0.61839 0.62229 0.63214 0.63905 0.66144 0.66453 0.67332 0.68279 0.68861 0.69506 0.70268 0.70801 0.71028 0.71875 0.73037 0.73827 0.74565 0.74729 0.75314 0.75915 0.76838 0.77477 0.78110 0.78850 0.79751 0.80472 0.81573 0.83441 0.83801 0.84341 0.84671 0.85871 0.86878 0.87065 0.87743 0.89509 0.90433 0.91665 0.91964 0.92627 0.93432 0.94655 0.95560 0.97557 0.98077 0.99078 0.99868 1.00537 1.02631 1.03720 1.04567 1.05416 1.05887 1.06463 1.07892 1.08086 1.09152 1.10152 1.10807 1.11150 1.12270 1.13057 1.14337 1.16199 1.17410 1.18858 1.19639 1.21155 1.23906 1.25348 1.28404 1.30241 1.31978 1.33075 1.36910 1.38916 1.42174 1.48966 1.50565 1.56538 1.59195 1.61929 1.68323 1.71828 1.77754 1.82916 2.15907 5.06387 5.09930 5.17121 5.83425 5.85069 5.86533 5.86840 5.88507 5.91095 7.40092 8.81949 8.84097 22.18129 22.25344 22.36555 22.45767 22.46738 22.51155 22.52532 22.53570 22.55263 22.59354 22.59822 22.61719 22.63410 22.64443 22.69327 22.73247 31.28204 31.31726 31.43134 31.47574 31.52104 41.41159 41.42565 41.44304 41.45009 41.49660 41.52226 52.88935 52.91088 53.03982 191.64921 217.72633 217.75093</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">Cl Cl S F F F O O O O O O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">0.115333 0.000783 0.949983 -0.161365 -0.157578 -0.152600 -0.500630 -0.512872 -0.212247 -0.137236 -0.168470 -0.181034 -0.326581 -0.435730 0.002295 0.020215 -0.039492 0.009400 -0.330219 -0.332870 -0.420434 -0.440581 0.234687 0.423682 0.403169 -0.646121 -0.649733 0.311356 -0.285573 0.320306 -0.204297 -0.421917 0.260959 0.231229 0.241913 0.226540 0.257440 0.354686 0.212788 0.261504 0.220341 0.254247 0.224478 0.222115 0.372145 0.297624 0.288362</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl Cl S F F F O O O O O O N N N N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.115333 0.000783 0.949983 -0.161365 -0.157578 -0.152600 -0.500630 -0.512872 -0.212247 -0.137236 -0.168470 -0.181034 -0.326581 -0.063585 0.002295 0.020215 -0.039492 0.009400 0.142922 0.151110 -0.420434 -0.085895 0.234687 0.423682 0.403169 0.048512 0.051108 0.311356 -0.285573 0.320306 0.093326 -0.133555 0.260959</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.77779937e-01 1.92507401e-01 -1.76211279e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.77649201e+02 7.72983041e+00 3.03828610e+02 -1.77849841e+01 -7.83853059e+00 1.97080867e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.5739 -2.6397 -0.0022 -0.0021 -0.0013 2.5232 3.9723 17.2325 22.2924</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="135">-13.2723 17.1876 22.2886 26.3240 34.6052 34.8876 42.9453 60.9687 63.2627 66.1189 79.0817 96.5366 98.4896 109.1029 117.6113 123.9507 136.4073 140.4073 146.2463 159.8199 170.3900 184.4084 211.5810 213.2825 223.6307 227.9478 235.8950 240.9569 245.9441 259.1989 266.8814 283.0081 290.4680 298.9552 327.2245 345.1005 352.8492 370.2457 379.2970 384.9137 391.9399 410.4992 423.1068 436.3835 447.5029 454.0726 484.1917 487.6825 491.2089 529.7271 545.8047 579.7792 589.9677 612.1092 623.0250 641.3758 658.8626 673.6809 681.6356 703.9432 718.2935 729.2273 739.8718 752.5903 753.5393 768.7262 776.1135 796.3784 804.1552 818.0442 838.4853 894.8647 903.8137 911.6798 929.9644 934.8220 938.3506 971.2695 992.2335 1000.9242 1005.5492 1026.9595 1053.5265 1056.5789 1072.1798 1082.5383 1112.4353 1140.8424 1159.5005 1178.9856 1182.0159 1205.2800 1208.4938 1268.0357 1273.4784 1284.3771 1300.0022 1301.1497 1327.7653 1342.1946 1344.3045 1353.6404 1355.7825 1374.5470 1384.0172 1384.8819 1392.4304 1395.4865 1438.7400 1440.1011 1447.6270 1461.2888 1467.0183 1473.0608 1485.2102 1487.2735 1496.0178 1550.3062 1571.5484 1574.5895 1596.9322 2981.5892 2992.4511 2995.7995 2998.3089 3034.3570 3062.2972 3084.4883 3087.6848 3110.6417 3118.5490 3135.1340 3162.4717 3180.9945 3344.9839</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">18.1720 6.3998 9.8076 4.8219 10.5931 5.0144 6.8971 4.1100 3.7177 10.5038 9.3110 7.8054 2.7195 12.0076 11.9542 8.5294 6.5108 6.5723 6.1152 4.3475 3.4063 4.7238 5.6536 7.7245 3.3617 8.0388 10.1338 10.0139 2.0638 4.7033 3.3838 3.0836 8.9389 16.3620 7.6693 8.7595 7.0562 6.3741 5.6571 4.9781 5.8748 10.0107 7.7372 5.3863 4.7597 5.8039 6.9811 9.8330 6.6471 9.7789 7.7471 4.1172 9.9751 5.1036 8.8246 9.2636 11.0805 7.1090 8.8178 9.4930 4.5428 2.4210 1.9832 3.6235 1.2486 9.9674 4.9912 11.3948 7.4511 1.6519 9.2705 7.3174 2.2026 1.4723 6.9636 1.4542 9.8538 1.4621 10.9693 9.7612 2.8454 10.0360 3.1170 1.8240 1.8672 1.8306 9.1011 2.0121 1.8344 8.8639 3.1938 2.0495 9.8958 3.3513 1.2430 3.6672 2.1664 1.2597 3.3337 4.9642 1.2306 1.1892 8.0796 7.9532 1.2122 4.0616 8.1225 1.1949 1.0773 5.1006 1.0736 3.0766 1.0448 1.0474 1.0472 1.0494 4.2340 8.3948 4.0869 5.0557 7.5212 1.0596 1.0369 1.0406 1.0592 1.1018 1.1004 1.0983 1.0978 1.1022 1.1001 1.0913 1.0934 1.0941 1.0768</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0019 0.0011 0.0029 0.0020 0.0075 0.0036 0.0075 0.0090 0.0088 0.0271 0.0343 0.0429 0.0155 0.0842 0.0974 0.0772 0.0714 0.0763 0.0771 0.0654 0.0583 0.0946 0.1491 0.2070 0.0991 0.2461 0.3322 0.3426 0.0736 0.1862 0.1420 0.1455 0.4444 0.8616 0.4838 0.6146 0.5176 0.5148 0.4795 0.4346 0.5317 0.9939 0.8161 0.6043 0.5616 0.7051 0.9643 1.3779 0.9450 1.6168 1.3598 0.8154 2.0456 1.1266 2.0182 2.2452 2.8340 1.9009 2.4139 2.7716 1.3810 0.7585 0.6396 1.2092 0.4177 3.4704 1.7714 4.2579 2.8389 0.6513 3.8401 3.4524 1.0601 0.7210 3.5483 0.7487 5.1119 0.8127 6.3629 5.7618 1.6951 6.2362 2.0384 1.1997 1.2647 1.2639 6.6358 1.5429 1.4531 7.2593 2.6291 1.7541 8.5151 3.1749 1.1877 3.5643 2.1571 1.2565 3.4627 5.2690 1.3103 1.2838 8.7503 8.8534 1.3681 4.5896 9.2787 1.3710 1.3138 6.2324 1.3256 3.8707 1.3248 1.3390 1.3610 1.3677 5.5831 11.8877 5.9470 7.3853 11.3008 5.5501 5.4709 5.5024 5.6104 5.9768 6.0802 6.1566 6.1663 6.2834 6.3035 6.3197 6.4429 6.5227 7.0989</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="135">0.0419 0.4923 0.6526 0.1883 0.0793 0.2139 0.8162 1.5156 0.4330 1.1263 1.3705 0.4930 0.2216 1.0593 1.6553 0.0285 4.9119 1.4335 1.5384 1.4884 1.8173 0.0715 1.4202 0.1922 4.7166 2.1033 0.3263 0.1893 8.9368 24.8497 2.8747 2.0425 0.6827 0.8711 2.2460 13.0934 0.7773 24.6126 4.7199 5.5034 31.0409 10.7121 19.6283 11.1219 12.8855 69.1491 11.9327 1.6516 18.8382 9.0969 14.5208 129.1643 36.4462 11.3900 7.3823 5.8188 3.1320 8.5357 8.5283 8.6680 31.4068 48.0603 52.3282 64.0442 9.4467 28.5191 16.4031 69.7557 38.5339 0.6885 25.5173 56.7291 4.0745 46.6700 17.4052 8.1757 82.4625 4.4319 234.9626 208.0870 37.1034 89.9943 122.4901 9.0372 4.7135 5.1909 5.8306 34.7714 1.1473 234.0798 76.5229 145.2438 89.3697 119.4627 18.8420 260.8691 204.0389 30.2304 73.4513 12.6444 5.8837 5.4414 53.0886 45.3158 19.8754 15.5083 95.9560 49.7518 8.8255 322.1213 9.8903 15.7537 2.7108 17.9964 10.2227 14.7028 309.4344 111.2849 43.3598 679.8316 52.0601 17.0892 18.0131 33.1660 14.6323 8.7614 3.2956 47.5077 12.3630 13.0164 26.5413 41.0667 3.7132 3.1789 107.6139</array>
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                        y3="0.696509"
                        z3="-0.557032"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.700576"
                        y3="-1.278033"
                        z3="-0.726028"/>
                  <atom elementType="C"
                        id="a33"
                        x3="6.194517"
                        y3="-1.537216"
                        z3="-1.073264"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.846279"
                        y3="-2.497619"
                        z3="0.919872"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.708439"
                        y3="-2.820029"
                        z3="2.431277"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.853654"
                        y3="-1.60078"
                        z3="2.852481"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.021175"
                        y3="-0.02971"
                        z3="2.031711"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.955798"
                        y3="-0.969064"
                        z3="-1.84248"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.47329"
                        y3="-4.135855"
                        z3="1.188039"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.727405"
                        y3="-3.672667"
                        z3="-0.381605"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.847586"
                        y3="-4.728964"
                        z3="0.762585"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.184348"
                        y3="-1.123216"
                        z3="0.078535"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.093485"
                        y3="-2.719383"
                        z3="0.890184"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-8.048113"
                        y3="-1.392609"
                        z3="1.613544"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.652867"
                        y3="2.4578"
                        z3="0.425701"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.095274"
                        y3="1.181253"
                        z3="-0.576058"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.554829"
                        y3="-2.351785"
                        z3="-0.877891"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">518.1673096</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14Cl2F3N5O6S/c1-3-24(4-2)33(31,32)11-6-10(25(27)28)13(14(12(11)18)26(29)30)23-15-9(17)5-8(7-22-15)16(19,20)21/h5-7,23H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,19,20,31,22,32,30,29,25,18,21,23,24,28,33,2,1,4,5,6,17,14,13,16,15,11,12,9,10,7,8,3/E:(1,2)(3,4)(19,20,21)(27,28)(29,30)(31,32)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.2,27.1,28.1,29.1,30.1,31.1,32.1/rA:47ClClSFFFO1O1O1O1O1O1NNNNN2C3CCC3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s3;s3;;;;;s3;;s9s10;s11s12;;s3;s13;s13;s1s18;s18;s14;s15s21s23;s16s22s23;s19;s20;s14s17;s2s28;;s29s30;s17s30;s4s5s6s30;s19;s19;s20;s20;s22;s26;s26;s26;s27;s27;s27;s14;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
